For BMRB entry 18706: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 120.336 -0.039 RESID 20 (N): HA 4.861 4.861 4.862 -0.001 RESID 20 (N): CA 53.430 53.430 53.670 -0.240 RESID 20 (N): CB 38.831 38.831 37.906 0.925 RESID 20 (N): H 8.313 8.313 8.601 -0.288 RESID 21 (D): N 120.233 120.233 119.021 1.212 RESID 21 (D): HA 4.756 4.756 4.439 0.317 RESID 21 (D): CA 54.305 54.305 56.154 -1.849 RESID 21 (D): CB 41.911 41.911 40.903 1.008 RESID 21 (D): H 8.280 8.280 8.302 -0.022 RESID 22 (S): N 115.690 115.690 115.229 0.461 RESID 22 (S): HA 4.410 4.410 4.309 0.101 RESID 22 (S): CA 58.393 58.393 60.160 -1.767 RESID 22 (S): CB 63.850 63.850 63.892 -0.042 RESID 22 (S): H 8.347 8.347 7.825 0.522 RESID 23 (S): N 115.951 115.951 114.969 0.982 RESID 23 (S): HA 4.330 4.330 4.564 -0.234 RESID 23 (S): CA 58.355 58.355 58.053 0.302 RESID 23 (S): CB 63.851 63.851 64.132 -0.281 RESID 23 (S): H 8.235 8.235 7.747 0.488 RESID 24 (D): N 124.731 124.731 128.210 -3.479 RESID 24 (D): HA 4.827 4.827 5.055 -0.228 RESID 24 (D): CA 52.224 52.224 52.210 0.014 RESID 24 (D): CB 43.514 43.514 41.936 1.578 RESID 24 (D): H 7.963 7.963 8.635 -0.672 RESID 25 (P): HA 4.129 4.129 4.343 -0.214 RESID 25 (P): CA 65.502 65.502 65.149 0.353 RESID 25 (P): CB 32.478 32.478 32.052 0.426 RESID 26 (L): N 116.951 116.951 119.376 -2.425 RESID 26 (L): HA 4.054 4.054 4.111 -0.057 RESID 26 (L): CA 57.440 57.440 58.146 -0.706 RESID 26 (L): CB 41.242 41.242 41.190 0.052 RESID 26 (L): H 8.240 8.240 8.212 0.028 RESID 27 (V): N 118.624 118.624 118.955 -0.331 RESID 27 (V): HA 3.447 3.447 3.667 -0.220 RESID 27 (V): CA 65.752 65.752 66.257 -0.505 RESID 27 (V): CB 25.152 25.152 31.021 -5.869 RESID 27 (V): H 7.218 7.218 7.414 -0.196 RESID 28 (V): N 118.219 118.219 119.977 -1.758 RESID 28 (V): HA 3.501 3.501 3.655 -0.154 RESID 28 (V): CA 66.968 66.968 66.472 0.495 RESID 28 (V): CB 31.948 31.948 30.720 1.228 RESID 28 (V): H 7.866 7.866 7.366 0.500 RESID 29 (A): N 117.871 117.871 122.006 -4.135 RESID 29 (A): HA 3.859 3.859 4.000 -0.141 RESID 29 (A): CA 55.486 55.486 55.291 0.195 RESID 29 (A): CB 18.727 18.727 18.142 0.585 RESID 29 (A): H 8.348 8.348 8.454 -0.106 RESID 30 (A): N 118.323 118.323 121.713 -3.390 RESID 30 (A): HA 3.820 3.820 3.904 -0.084 RESID 30 (A): CA 55.509 55.509 55.370 0.139 RESID 30 (A): CB 18.958 18.958 18.195 0.763 RESID 30 (A): H 8.452 8.452 8.478 -0.026 RESID 31 (N): N 116.443 116.443 117.118 -0.675 RESID 31 (N): HA 4.470 4.470 4.484 -0.014 RESID 31 (N): CA 55.964 55.964 55.729 0.235 RESID 31 (N): CB 37.441 37.441 38.455 -1.014 RESID 31 (N): H 8.226 8.226 7.755 0.471 RESID 32 (I): N 118.219 118.219 121.208 -2.989 RESID 32 (I): HA 3.557 3.557 3.695 -0.138 RESID 32 (I): CA 65.529 65.529 65.505 0.024 RESID 32 (I): CB 37.736 37.736 37.937 -0.201 RESID 32 (I): H 8.055 8.055 7.860 0.195 RESID 33 (I): N 120.114 120.114 119.923 0.191 RESID 33 (I): HA 3.590 3.590 3.752 -0.162 RESID 33 (I): CA 65.111 65.111 64.827 0.284 RESID 33 (I): CB 35.842 35.842 36.664 -0.822 RESID 33 (I): H 8.753 8.753 8.770 -0.017 RESID 34 (G): N 108.895 108.895 108.479 0.416 RESID 34 (G): CA 46.649 46.649 47.262 -0.613 RESID 35 (I): N 121.351 121.351 123.033 -1.682 RESID 35 (I): HA 3.797 3.797 3.698 0.099 RESID 35 (I): CA 65.632 65.632 64.957 0.675 RESID 35 (I): CB 37.845 37.845 38.038 -0.193 RESID 35 (I): H 7.478 7.478 7.854 -0.376 RESID 36 (L): N 119.361 119.361 119.482 -0.121 RESID 36 (L): HA 3.870 3.870 3.866 0.004 RESID 36 (L): CA 57.867 57.867 58.153 -0.286 RESID 36 (L): CB 42.058 42.058 41.437 0.621 RESID 36 (L): H 8.726 8.726 8.217 0.509 RESID 37 (H): N 116.547 116.547 119.046 -2.499 RESID 37 (H): HA 4.112 4.112 4.254 -0.142 RESID 37 (H): CA 57.307 57.307 60.129 -2.822 RESID 37 (H): CB 30.893 30.893 30.038 0.855 RESID 37 (H): H 9.111 9.111 7.981 1.130 RESID 38 (L): N 117.109 117.109 120.061 -2.952 RESID 38 (L): HA 3.013 3.013 4.236 -1.223 RESID 38 (L): CA 58.434 58.434 58.438 -0.004 RESID 38 (L): CB 37.761 37.761 42.000 -4.239 RESID 38 (L): H 6.860 6.860 7.818 -0.958 RESID 39 (I): N 117.022 117.022 119.783 -2.761 RESID 39 (I): HA 3.382 3.382 3.652 -0.270 RESID 39 (I): CA 65.812 65.812 65.586 0.226 RESID 39 (I): CB 37.562 37.562 37.790 -0.228 RESID 39 (I): H 7.626 7.626 7.496 0.130 RESID 40 (L): N 116.396 116.396 119.370 -2.974 RESID 40 (L): HA 4.012 4.012 4.005 0.007 RESID 40 (L): CA 58.032 58.032 57.803 0.229 RESID 40 (L): CB 41.947 41.947 41.593 0.354 RESID 40 (L): H 8.827 8.827 7.569 1.258 RESID 41 (W): N 119.815 119.815 121.245 -1.430 RESID 41 (W): HA 4.343 4.343 4.326 0.017 RESID 41 (W): CA 62.301 62.301 61.527 0.774 RESID 41 (W): CB 27.395 27.395 29.933 -2.538 RESID 41 (W): H 8.229 8.229 8.513 -0.284 RESID 42 (I): N 118.537 118.537 119.364 -0.827 RESID 42 (I): HA 3.051 3.051 3.448 -0.397 RESID 42 (I): CA 65.166 65.166 64.722 0.444 RESID 42 (I): CB 37.696 37.696 37.245 0.451 RESID 42 (I): H 8.432 8.432 8.877 -0.445 RESID 43 (L): N 118.124 118.124 121.070 -2.946 RESID 43 (L): HA 4.005 4.005 3.955 0.050 RESID 43 (L): CA 58.472 58.472 58.214 0.258 RESID 43 (L): CB 41.942 41.942 41.529 0.413 RESID 43 (L): H 8.149 8.149 7.745 0.404 RESID 44 (D): N 119.401 119.401 118.745 0.656 RESID 44 (D): HA 4.580 4.580 4.401 0.179 RESID 44 (D): CA 58.165 58.165 56.826 1.339 RESID 44 (D): CB 43.647 43.647 40.753 2.894 RESID 44 (D): H 8.572 8.572 7.712 0.860 RESID 45 (R): N 115.835 115.835 117.580 -1.745 RESID 45 (R): HA 3.954 3.954 3.984 -0.030 RESID 45 (R): CA 56.437 56.437 57.447 -1.010 RESID 45 (R): CB 29.411 29.411 29.596 -0.185 RESID 45 (R): H 7.962 7.962 7.425 0.537 RESID 46 (L): N 114.591 114.591 121.852 -7.261 RESID 46 (L): HA 3.952 3.952 4.047 -0.095 RESID 46 (L): CA 56.521 56.521 57.846 -1.325 RESID 46 (L): CB 43.024 43.024 41.905 1.119 RESID 46 (L): H 8.047 8.047 7.563 0.484 RESID 47 (F): N 112.891 112.891 117.149 -4.258 RESID 47 (F): HA 4.618 4.618 4.559 0.059 RESID 47 (F): CA 59.065 59.065 56.902 2.163 RESID 47 (F): CB 41.119 41.119 38.589 2.530 RESID 47 (F): H 8.030 8.030 7.735 0.295 RESID 48 (F): N 118.885 118.885 119.351 -0.466 RESID 48 (F): HA 4.893 4.893 4.332 0.561 RESID 48 (F): CA 57.576 57.576 58.344 -0.768 RESID 48 (F): CB 39.388 39.388 39.501 -0.113 RESID 48 (F): H 8.300 8.300 7.951 0.349 N HA C CA CB H RESID 21 (D): 1.212 0.317 ----- -1.849 1.008 -0.022 RESID 22 (S): 0.461 0.101 ----- -1.767 -0.042 0.522 RESID 23 (S): 0.982 -0.234 ----- 0.302 -0.281 0.488 RESID 24 (D): -3.479 -0.228 ----- 0.014 1.578 -0.672 RESID 25 (P): ----- -0.214 ----- 0.353 0.426 ----- RESID 26 (L): -2.425 -0.057 ----- -0.706 0.052 0.028 RESID 27 (V): -0.331 -0.220 ----- -0.505 -5.869 -0.196 RESID 28 (V): -1.758 -0.154 ----- 0.495 1.228 0.500 RESID 29 (A): -4.135 -0.141 ----- 0.195 0.585 -0.106 RESID 30 (A): -3.390 -0.084 ----- 0.139 0.763 -0.026 RESID 31 (N): -0.675 -0.014 ----- 0.235 -1.014 0.471 RESID 32 (I): -2.989 -0.138 ----- 0.024 -0.201 0.195 RESID 33 (I): 0.191 -0.162 ----- 0.284 -0.822 -0.017 RESID 34 (G): 0.416 ----- ----- -0.613 ----- ----- RESID 35 (I): -1.682 0.099 ----- 0.675 -0.193 -0.376 RESID 36 (L): -0.121 0.004 ----- -0.286 0.621 0.509 RESID 37 (H): -2.499 -0.142 ----- -2.822 0.855 1.130 RESID 38 (L): -2.952 -1.223 ----- -0.004 -4.239 -0.958 RESID 39 (I): -2.761 -0.270 ----- 0.226 -0.228 0.130 RESID 40 (L): -2.974 0.007 ----- 0.229 0.354 1.258 RESID 41 (W): -1.430 0.017 ----- 0.774 -2.538 -0.284 RESID 42 (I): -0.827 -0.397 ----- 0.444 0.451 -0.445 RESID 43 (L): -2.946 0.050 ----- 0.258 0.413 0.404 RESID 44 (D): 0.656 0.179 ----- 1.339 2.894 0.860 RESID 45 (R): -1.745 -0.030 ----- -1.010 -0.185 0.537 RESID 46 (L): -7.261 -0.095 ----- -1.325 1.119 0.484 RESID 47 (F): -4.258 0.059 ----- 2.163 2.530 0.295 RESID 48 (F): -0.466 0.561 ----- -0.768 -0.113 0.349 DATA CS_STAT_INFO N RMS: 2.551 ppm Count: 28 Average Difference: 1.687 +/- 1.949 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 30 Average Difference: 0.070 +/- 0.294 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.977 ppm Count: 29 Average Difference: 0.129 +/- 0.986 ppm DATA CS_STAT_INFO CB RMS: 1.747 ppm Count: 28 Average Difference: -0.003 +/- 1.779 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 27 Average Difference: -0.177 +/- 0.514 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 119.937 0.360 RESID 20 (N): HA 4.861 4.861 4.451 0.410 RESID 20 (N): CA 53.430 53.430 55.066 -1.636 RESID 20 (N): CB 38.831 38.831 38.467 0.365 RESID 20 (N): H 8.313 8.313 8.735 -0.422 RESID 21 (D): N 120.233 120.233 117.708 2.525 RESID 21 (D): HA 4.756 4.756 4.549 0.207 RESID 21 (D): CA 54.305 54.305 55.749 -1.444 RESID 21 (D): CB 41.911 41.911 40.038 1.873 RESID 21 (D): H 8.280 8.280 8.599 -0.319 RESID 22 (S): N 115.690 115.690 113.344 2.346 RESID 22 (S): HA 4.410 4.410 4.294 0.116 RESID 22 (S): CA 58.393 58.393 60.368 -1.975 RESID 22 (S): CB 63.850 63.850 63.589 0.261 RESID 22 (S): H 8.347 8.347 7.628 0.719 RESID 23 (S): N 115.951 115.951 116.782 -0.831 RESID 23 (S): HA 4.330 4.330 4.550 -0.220 RESID 23 (S): CA 58.355 58.355 57.441 0.914 RESID 23 (S): CB 63.851 63.851 63.742 0.109 RESID 23 (S): H 8.235 8.235 7.574 0.661 RESID 24 (D): N 124.731 124.731 129.024 -4.293 RESID 24 (D): HA 4.827 4.827 4.818 0.009 RESID 24 (D): CA 52.224 52.224 52.474 -0.251 RESID 24 (D): CB 43.514 43.514 41.287 2.227 RESID 24 (D): H 7.963 7.963 8.124 -0.161 RESID 25 (P): HA 4.129 4.129 4.299 -0.170 RESID 25 (P): CA 65.502 65.502 65.100 0.401 RESID 25 (P): CB 32.478 32.478 32.081 0.397 RESID 26 (L): N 116.951 116.951 118.119 -1.168 RESID 26 (L): HA 4.054 4.054 4.089 -0.035 RESID 26 (L): CA 57.440 57.440 57.862 -0.422 RESID 26 (L): CB 41.242 41.242 41.282 -0.040 RESID 26 (L): H 8.240 8.240 8.110 0.130 RESID 27 (V): N 118.624 118.624 118.819 -0.195 RESID 27 (V): HA 3.447 3.447 3.711 -0.264 RESID 27 (V): CA 65.752 65.752 66.222 -0.470 RESID 27 (V): CB 25.152 25.152 31.152 -6.000 RESID 27 (V): H 7.218 7.218 7.502 -0.284 RESID 28 (V): N 118.219 118.219 117.119 1.100 RESID 28 (V): HA 3.501 3.501 3.827 -0.326 RESID 28 (V): CA 66.968 66.968 65.403 1.565 RESID 28 (V): CB 31.948 31.948 30.204 1.744 RESID 28 (V): H 7.866 7.866 7.299 0.567 RESID 29 (A): N 117.871 117.871 123.004 -5.133 RESID 29 (A): HA 3.859 3.859 3.978 -0.119 RESID 29 (A): CA 55.486 55.486 55.249 0.237 RESID 29 (A): CB 18.727 18.727 18.025 0.702 RESID 29 (A): H 8.348 8.348 8.297 0.051 RESID 30 (A): N 118.323 118.323 120.804 -2.481 RESID 30 (A): HA 3.820 3.820 3.949 -0.129 RESID 30 (A): CA 55.509 55.509 55.285 0.224 RESID 30 (A): CB 18.958 18.958 18.252 0.707 RESID 30 (A): H 8.452 8.452 8.581 -0.129 RESID 31 (N): N 116.443 116.443 117.860 -1.417 RESID 31 (N): HA 4.470 4.470 4.420 0.050 RESID 31 (N): CA 55.964 55.964 56.145 -0.181 RESID 31 (N): CB 37.441 37.441 38.567 -1.126 RESID 31 (N): H 8.226 8.226 7.777 0.449 RESID 32 (I): N 118.219 118.219 121.330 -3.111 RESID 32 (I): HA 3.557 3.557 3.671 -0.114 RESID 32 (I): CA 65.529 65.529 65.719 -0.190 RESID 32 (I): CB 37.736 37.736 37.935 -0.199 RESID 32 (I): H 8.055 8.055 8.142 -0.087 RESID 33 (I): N 120.114 120.114 119.955 0.159 RESID 33 (I): HA 3.590 3.590 3.680 -0.090 RESID 33 (I): CA 65.111 65.111 65.627 -0.516 RESID 33 (I): CB 35.842 35.842 37.539 -1.697 RESID 33 (I): H 8.753 8.753 8.536 0.217 RESID 34 (G): N 108.895 108.895 108.387 0.508 RESID 34 (G): CA 46.649 46.649 47.248 -0.599 RESID 35 (I): N 121.351 121.351 122.922 -1.571 RESID 35 (I): HA 3.797 3.797 3.740 0.057 RESID 35 (I): CA 65.632 65.632 64.741 0.891 RESID 35 (I): CB 37.845 37.845 38.122 -0.277 RESID 35 (I): H 7.478 7.478 7.978 -0.500 RESID 36 (L): N 119.361 119.361 120.702 -1.341 RESID 36 (L): HA 3.870 3.870 3.943 -0.073 RESID 36 (L): CA 57.867 57.867 57.863 0.004 RESID 36 (L): CB 42.058 42.058 41.468 0.590 RESID 36 (L): H 8.726 8.726 8.229 0.497 RESID 37 (H): N 116.547 116.547 118.880 -2.333 RESID 37 (H): HA 4.112 4.112 4.250 -0.138 RESID 37 (H): CA 57.307 57.307 60.265 -2.958 RESID 37 (H): CB 30.893 30.893 29.947 0.946 RESID 37 (H): H 9.111 9.111 8.112 0.999 RESID 38 (L): N 117.109 117.109 120.082 -2.973 RESID 38 (L): HA 3.013 3.013 4.260 -1.247 RESID 38 (L): CA 58.434 58.434 58.543 -0.109 RESID 38 (L): CB 37.761 37.761 42.039 -4.278 RESID 38 (L): H 6.860 6.860 7.778 -0.918 RESID 39 (I): N 117.022 117.022 119.758 -2.736 RESID 39 (I): HA 3.382 3.382 3.681 -0.299 RESID 39 (I): CA 65.812 65.812 65.626 0.185 RESID 39 (I): CB 37.562 37.562 37.860 -0.298 RESID 39 (I): H 7.626 7.626 7.528 0.098 RESID 40 (L): N 116.396 116.396 119.934 -3.538 RESID 40 (L): HA 4.012 4.012 4.065 -0.053 RESID 40 (L): CA 58.032 58.032 57.902 0.130 RESID 40 (L): CB 41.947 41.947 41.753 0.194 RESID 40 (L): H 8.827 8.827 7.828 0.999 RESID 41 (W): N 119.815 119.815 121.477 -1.662 RESID 41 (W): HA 4.343 4.343 4.356 -0.013 RESID 41 (W): CA 62.301 62.301 61.730 0.571 RESID 41 (W): CB 27.395 27.395 29.759 -2.364 RESID 41 (W): H 8.229 8.229 8.749 -0.520 RESID 42 (I): N 118.537 118.537 120.105 -1.568 RESID 42 (I): HA 3.051 3.051 3.141 -0.090 RESID 42 (I): CA 65.166 65.166 64.880 0.286 RESID 42 (I): CB 37.696 37.696 38.175 -0.479 RESID 42 (I): H 8.432 8.432 8.793 -0.361 RESID 43 (L): N 118.124 118.124 119.732 -1.608 RESID 43 (L): HA 4.005 4.005 3.802 0.203 RESID 43 (L): CA 58.472 58.472 58.046 0.426 RESID 43 (L): CB 41.942 41.942 41.572 0.370 RESID 43 (L): H 8.149 8.149 7.628 0.521 RESID 44 (D): N 119.401 119.401 119.237 0.164 RESID 44 (D): HA 4.580 4.580 4.556 0.024 RESID 44 (D): CA 58.165 58.165 57.318 0.847 RESID 44 (D): CB 43.647 43.647 40.376 3.272 RESID 44 (D): H 8.572 8.572 8.192 0.380 RESID 45 (R): N 115.835 115.835 119.432 -3.597 RESID 45 (R): HA 3.954 3.954 4.228 -0.274 RESID 45 (R): CA 56.437 56.437 57.427 -0.990 RESID 45 (R): CB 29.411 29.411 29.662 -0.251 RESID 45 (R): H 7.962 7.962 7.734 0.228 RESID 46 (L): N 114.591 114.591 118.243 -3.652 RESID 46 (L): HA 3.952 3.952 3.865 0.087 RESID 46 (L): CA 56.521 56.521 57.092 -0.570 RESID 46 (L): CB 43.024 43.024 41.659 1.365 RESID 46 (L): H 8.047 8.047 7.133 0.914 RESID 47 (F): N 112.891 112.891 116.196 -3.305 RESID 47 (F): HA 4.618 4.618 3.987 0.631 RESID 47 (F): CA 59.065 59.065 60.975 -1.910 RESID 47 (F): CB 41.119 41.119 39.326 1.793 RESID 47 (F): H 8.030 8.030 7.348 0.682 RESID 48 (F): N 118.885 118.885 116.037 2.848 RESID 48 (F): HA 4.893 4.893 4.752 0.141 RESID 48 (F): CA 57.576 57.576 56.814 0.762 RESID 48 (F): CB 39.388 39.388 41.714 -2.326 RESID 48 (F): H 8.300 8.300 7.536 0.764 N HA C CA CB H RESID 21 (D): 2.525 0.207 ----- -1.444 1.873 -0.319 RESID 22 (S): 2.346 0.116 ----- -1.975 0.261 0.719 RESID 23 (S): -0.831 -0.220 ----- 0.914 0.109 0.661 RESID 24 (D): -4.293 0.009 ----- -0.251 2.227 -0.161 RESID 25 (P): ----- -0.170 ----- 0.401 0.397 ----- RESID 26 (L): -1.168 -0.035 ----- -0.422 -0.040 0.130 RESID 27 (V): -0.195 -0.264 ----- -0.470 -6.000 -0.284 RESID 28 (V): 1.100 -0.326 ----- 1.565 1.744 0.567 RESID 29 (A): -5.133 -0.119 ----- 0.237 0.702 0.051 RESID 30 (A): -2.481 -0.129 ----- 0.224 0.707 -0.129 RESID 31 (N): -1.417 0.050 ----- -0.181 -1.126 0.449 RESID 32 (I): -3.111 -0.114 ----- -0.190 -0.199 -0.087 RESID 33 (I): 0.159 -0.090 ----- -0.516 -1.697 0.217 RESID 34 (G): 0.508 ----- ----- -0.599 ----- ----- RESID 35 (I): -1.571 0.057 ----- 0.891 -0.277 -0.500 RESID 36 (L): -1.341 -0.073 ----- 0.004 0.590 0.497 RESID 37 (H): -2.333 -0.138 ----- -2.958 0.946 0.999 RESID 38 (L): -2.973 -1.247 ----- -0.109 -4.278 -0.918 RESID 39 (I): -2.736 -0.299 ----- 0.185 -0.298 0.098 RESID 40 (L): -3.538 -0.053 ----- 0.130 0.194 0.999 RESID 41 (W): -1.662 -0.013 ----- 0.571 -2.364 -0.520 RESID 42 (I): -1.568 -0.090 ----- 0.286 -0.479 -0.361 RESID 43 (L): -1.608 0.203 ----- 0.426 0.370 0.521 RESID 44 (D): 0.164 0.024 ----- 0.847 3.272 0.380 RESID 45 (R): -3.597 -0.274 ----- -0.990 -0.251 0.228 RESID 46 (L): -3.652 0.087 ----- -0.570 1.365 0.914 RESID 47 (F): -3.305 0.631 ----- -1.910 1.793 0.682 RESID 48 (F): 2.848 0.141 ----- 0.762 -2.326 0.764 DATA CS_STAT_INFO N RMS: 2.463 ppm Count: 28 Average Difference: 1.375 +/- 2.081 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 30 Average Difference: 0.046 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.014 ppm Count: 29 Average Difference: 0.234 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 1.890 ppm Count: 28 Average Difference: 0.087 +/- 1.923 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 27 Average Difference: -0.192 +/- 0.521 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 121.880 -1.583 RESID 20 (N): HA 4.861 4.861 4.802 0.059 RESID 20 (N): CA 53.430 53.430 52.988 0.442 RESID 20 (N): CB 38.831 38.831 39.432 -0.601 RESID 20 (N): H 8.313 8.313 8.182 0.131 RESID 21 (D): N 120.233 120.233 120.431 -0.198 RESID 21 (D): HA 4.756 4.756 4.572 0.184 RESID 21 (D): CA 54.305 54.305 54.399 -0.094 RESID 21 (D): CB 41.911 41.911 40.709 1.202 RESID 21 (D): H 8.280 8.280 8.664 -0.384 RESID 22 (S): N 115.690 115.690 115.195 0.495 RESID 22 (S): HA 4.410 4.410 4.260 0.150 RESID 22 (S): CA 58.393 58.393 60.545 -2.152 RESID 22 (S): CB 63.850 63.850 63.311 0.539 RESID 22 (S): H 8.347 8.347 8.031 0.316 RESID 23 (S): N 115.951 115.951 117.397 -1.446 RESID 23 (S): HA 4.330 4.330 4.561 -0.231 RESID 23 (S): CA 58.355 58.355 57.216 1.139 RESID 23 (S): CB 63.851 63.851 62.692 1.159 RESID 23 (S): H 8.235 8.235 7.849 0.386 RESID 24 (D): N 124.731 124.731 126.332 -1.601 RESID 24 (D): HA 4.827 4.827 4.709 0.118 RESID 24 (D): CA 52.224 52.224 53.408 -1.184 RESID 24 (D): CB 43.514 43.514 41.364 2.150 RESID 24 (D): H 7.963 7.963 7.741 0.222 RESID 25 (P): HA 4.129 4.129 4.319 -0.190 RESID 25 (P): CA 65.502 65.502 64.814 0.688 RESID 25 (P): CB 32.478 32.478 32.050 0.428 RESID 26 (L): N 116.951 116.951 118.306 -1.355 RESID 26 (L): HA 4.054 4.054 4.053 0.001 RESID 26 (L): CA 57.440 57.440 57.797 -0.357 RESID 26 (L): CB 41.242 41.242 41.495 -0.253 RESID 26 (L): H 8.240 8.240 8.159 0.081 RESID 27 (V): N 118.624 118.624 118.903 -0.279 RESID 27 (V): HA 3.447 3.447 3.589 -0.142 RESID 27 (V): CA 65.752 65.752 66.280 -0.528 RESID 27 (V): CB 25.152 25.152 31.594 -6.442 RESID 27 (V): H 7.218 7.218 7.383 -0.165 RESID 28 (V): N 118.219 118.219 119.924 -1.705 RESID 28 (V): HA 3.501 3.501 3.619 -0.118 RESID 28 (V): CA 66.968 66.968 66.475 0.492 RESID 28 (V): CB 31.948 31.948 30.931 1.016 RESID 28 (V): H 7.866 7.866 7.414 0.452 RESID 29 (A): N 117.871 117.871 121.670 -3.799 RESID 29 (A): HA 3.859 3.859 4.018 -0.159 RESID 29 (A): CA 55.486 55.486 55.269 0.217 RESID 29 (A): CB 18.727 18.727 17.952 0.775 RESID 29 (A): H 8.348 8.348 8.410 -0.062 RESID 30 (A): N 118.323 118.323 121.123 -2.800 RESID 30 (A): HA 3.820 3.820 4.010 -0.190 RESID 30 (A): CA 55.509 55.509 54.976 0.533 RESID 30 (A): CB 18.958 18.958 18.312 0.646 RESID 30 (A): H 8.452 8.452 8.169 0.283 RESID 31 (N): N 116.443 116.443 118.188 -1.745 RESID 31 (N): HA 4.470 4.470 4.501 -0.031 RESID 31 (N): CA 55.964 55.964 56.359 -0.395 RESID 31 (N): CB 37.441 37.441 39.136 -1.695 RESID 31 (N): H 8.226 8.226 7.988 0.238 RESID 32 (I): N 118.219 118.219 121.168 -2.949 RESID 32 (I): HA 3.557 3.557 3.789 -0.232 RESID 32 (I): CA 65.529 65.529 64.794 0.735 RESID 32 (I): CB 37.736 37.736 38.209 -0.473 RESID 32 (I): H 8.055 8.055 8.523 -0.468 RESID 33 (I): N 120.114 120.114 119.393 0.721 RESID 33 (I): HA 3.590 3.590 3.691 -0.101 RESID 33 (I): CA 65.111 65.111 65.542 -0.431 RESID 33 (I): CB 35.842 35.842 37.584 -1.742 RESID 33 (I): H 8.753 8.753 7.851 0.902 RESID 34 (G): N 108.895 108.895 108.452 0.443 RESID 34 (G): CA 46.649 46.649 47.207 -0.558 RESID 35 (I): N 121.351 121.351 122.975 -1.624 RESID 35 (I): HA 3.797 3.797 3.738 0.059 RESID 35 (I): CA 65.632 65.632 64.761 0.871 RESID 35 (I): CB 37.845 37.845 38.127 -0.282 RESID 35 (I): H 7.478 7.478 8.107 -0.629 RESID 36 (L): N 119.361 119.361 120.730 -1.369 RESID 36 (L): HA 3.870 3.870 3.944 -0.074 RESID 36 (L): CA 57.867 57.867 57.888 -0.021 RESID 36 (L): CB 42.058 42.058 41.416 0.642 RESID 36 (L): H 8.726 8.726 8.269 0.457 RESID 37 (H): N 116.547 116.547 118.718 -2.171 RESID 37 (H): HA 4.112 4.112 4.246 -0.134 RESID 37 (H): CA 57.307 57.307 60.075 -2.768 RESID 37 (H): CB 30.893 30.893 29.954 0.939 RESID 37 (H): H 9.111 9.111 8.196 0.915 RESID 38 (L): N 117.109 117.109 120.219 -3.110 RESID 38 (L): HA 3.013 3.013 4.195 -1.182 RESID 38 (L): CA 58.434 58.434 58.465 -0.031 RESID 38 (L): CB 37.761 37.761 42.033 -4.272 RESID 38 (L): H 6.860 6.860 7.793 -0.933 RESID 39 (I): N 117.022 117.022 119.888 -2.866 RESID 39 (I): HA 3.382 3.382 3.661 -0.279 RESID 39 (I): CA 65.812 65.812 65.582 0.230 RESID 39 (I): CB 37.562 37.562 37.697 -0.135 RESID 39 (I): H 7.626 7.626 7.509 0.117 RESID 40 (L): N 116.396 116.396 119.441 -3.045 RESID 40 (L): HA 4.012 4.012 4.035 -0.023 RESID 40 (L): CA 58.032 58.032 58.158 -0.126 RESID 40 (L): CB 41.947 41.947 40.795 1.152 RESID 40 (L): H 8.827 8.827 7.680 1.147 RESID 41 (W): N 119.815 119.815 121.779 -1.964 RESID 41 (W): HA 4.343 4.343 4.289 0.054 RESID 41 (W): CA 62.301 62.301 61.850 0.451 RESID 41 (W): CB 27.395 27.395 29.656 -2.261 RESID 41 (W): H 8.229 8.229 8.546 -0.317 RESID 42 (I): N 118.537 118.537 119.741 -1.204 RESID 42 (I): HA 3.051 3.051 3.375 -0.324 RESID 42 (I): CA 65.166 65.166 65.268 -0.102 RESID 42 (I): CB 37.696 37.696 37.978 -0.283 RESID 42 (I): H 8.432 8.432 8.713 -0.281 RESID 43 (L): N 118.124 118.124 119.839 -1.715 RESID 43 (L): HA 4.005 4.005 3.951 0.054 RESID 43 (L): CA 58.472 58.472 57.615 0.857 RESID 43 (L): CB 41.942 41.942 40.684 1.258 RESID 43 (L): H 8.149 8.149 8.052 0.097 RESID 44 (D): N 119.401 119.401 120.289 -0.888 RESID 44 (D): HA 4.580 4.580 4.397 0.183 RESID 44 (D): CA 58.165 58.165 57.260 0.905 RESID 44 (D): CB 43.647 43.647 40.594 3.053 RESID 44 (D): H 8.572 8.572 8.231 0.341 RESID 45 (R): N 115.835 115.835 118.280 -2.445 RESID 45 (R): HA 3.954 3.954 4.118 -0.164 RESID 45 (R): CA 56.437 56.437 58.135 -1.698 RESID 45 (R): CB 29.411 29.411 29.919 -0.508 RESID 45 (R): H 7.962 7.962 7.335 0.627 RESID 46 (L): N 114.591 114.591 119.683 -5.092 RESID 46 (L): HA 3.952 3.952 3.861 0.091 RESID 46 (L): CA 56.521 56.521 57.221 -0.700 RESID 46 (L): CB 43.024 43.024 41.830 1.194 RESID 46 (L): H 8.047 8.047 7.536 0.511 RESID 47 (F): N 112.891 112.891 116.224 -3.333 RESID 47 (F): HA 4.618 4.618 3.876 0.742 RESID 47 (F): CA 59.065 59.065 60.678 -1.613 RESID 47 (F): CB 41.119 41.119 38.718 2.401 RESID 47 (F): H 8.030 8.030 7.270 0.760 RESID 48 (F): N 118.885 118.885 115.246 3.639 RESID 48 (F): HA 4.893 4.893 4.761 0.132 RESID 48 (F): CA 57.576 57.576 55.781 1.795 RESID 48 (F): CB 39.388 39.388 40.879 -1.491 RESID 48 (F): H 8.300 8.300 7.299 1.001 N HA C CA CB H RESID 21 (D): -0.198 0.184 ----- -0.094 1.202 -0.384 RESID 22 (S): 0.495 0.150 ----- -2.152 0.539 0.316 RESID 23 (S): -1.446 -0.231 ----- 1.139 1.159 0.386 RESID 24 (D): -1.601 0.118 ----- -1.184 2.150 0.222 RESID 25 (P): ----- -0.190 ----- 0.688 0.428 ----- RESID 26 (L): -1.355 0.001 ----- -0.357 -0.253 0.081 RESID 27 (V): -0.279 -0.142 ----- -0.528 -6.442 -0.165 RESID 28 (V): -1.705 -0.118 ----- 0.492 1.016 0.452 RESID 29 (A): -3.799 -0.159 ----- 0.217 0.775 -0.062 RESID 30 (A): -2.800 -0.190 ----- 0.533 0.646 0.283 RESID 31 (N): -1.745 -0.031 ----- -0.395 -1.695 0.238 RESID 32 (I): -2.949 -0.232 ----- 0.735 -0.473 -0.468 RESID 33 (I): 0.721 -0.101 ----- -0.431 -1.742 0.902 RESID 34 (G): 0.443 ----- ----- -0.558 ----- ----- RESID 35 (I): -1.624 0.059 ----- 0.871 -0.282 -0.629 RESID 36 (L): -1.369 -0.074 ----- -0.021 0.642 0.457 RESID 37 (H): -2.171 -0.134 ----- -2.768 0.939 0.915 RESID 38 (L): -3.110 -1.182 ----- -0.031 -4.272 -0.933 RESID 39 (I): -2.866 -0.279 ----- 0.230 -0.135 0.117 RESID 40 (L): -3.045 -0.023 ----- -0.126 1.152 1.147 RESID 41 (W): -1.964 0.054 ----- 0.451 -2.261 -0.317 RESID 42 (I): -1.204 -0.324 ----- -0.102 -0.283 -0.281 RESID 43 (L): -1.715 0.054 ----- 0.857 1.258 0.097 RESID 44 (D): -0.888 0.183 ----- 0.905 3.053 0.341 RESID 45 (R): -2.445 -0.164 ----- -1.698 -0.508 0.627 RESID 46 (L): -5.092 0.091 ----- -0.700 1.194 0.511 RESID 47 (F): -3.333 0.742 ----- -1.613 2.401 0.760 RESID 48 (F): 3.639 0.132 ----- 1.795 -1.491 1.001 DATA CS_STAT_INFO N RMS: 2.304 ppm Count: 28 Average Difference: 1.607 +/- 1.682 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 30 Average Difference: 0.047 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.011 ppm Count: 29 Average Difference: 0.117 +/- 1.022 ppm DATA CS_STAT_INFO CB RMS: 1.934 ppm Count: 28 Average Difference: 0.067 +/- 1.968 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 27 Average Difference: -0.213 +/- 0.513 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 119.766 0.531 RESID 20 (N): HA 4.861 4.861 4.518 0.343 RESID 20 (N): CA 53.430 53.430 53.672 -0.242 RESID 20 (N): CB 38.831 38.831 37.715 1.117 RESID 20 (N): H 8.313 8.313 8.528 -0.215 RESID 21 (D): N 120.233 120.233 116.086 4.147 RESID 21 (D): HA 4.756 4.756 4.438 0.318 RESID 21 (D): CA 54.305 54.305 56.042 -1.737 RESID 21 (D): CB 41.911 41.911 40.590 1.321 RESID 21 (D): H 8.280 8.280 8.211 0.069 RESID 22 (S): N 115.690 115.690 114.092 1.598 RESID 22 (S): HA 4.410 4.410 4.316 0.094 RESID 22 (S): CA 58.393 58.393 59.828 -1.435 RESID 22 (S): CB 63.850 63.850 63.572 0.278 RESID 22 (S): H 8.347 8.347 8.252 0.095 RESID 23 (S): N 115.951 115.951 115.169 0.782 RESID 23 (S): HA 4.330 4.330 4.499 -0.169 RESID 23 (S): CA 58.355 58.355 57.202 1.153 RESID 23 (S): CB 63.851 63.851 63.891 -0.040 RESID 23 (S): H 8.235 8.235 7.650 0.585 RESID 24 (D): N 124.731 124.731 127.006 -2.275 RESID 24 (D): HA 4.827 4.827 4.728 0.099 RESID 24 (D): CA 52.224 52.224 54.010 -1.786 RESID 24 (D): CB 43.514 43.514 41.142 2.372 RESID 24 (D): H 7.963 7.963 8.603 -0.640 RESID 25 (P): HA 4.129 4.129 4.338 -0.209 RESID 25 (P): CA 65.502 65.502 64.924 0.578 RESID 25 (P): CB 32.478 32.478 32.065 0.413 RESID 26 (L): N 116.951 116.951 120.726 -3.775 RESID 26 (L): HA 4.054 4.054 4.123 -0.069 RESID 26 (L): CA 57.440 57.440 57.778 -0.338 RESID 26 (L): CB 41.242 41.242 41.579 -0.337 RESID 26 (L): H 8.240 8.240 8.094 0.146 RESID 27 (V): N 118.624 118.624 115.611 3.013 RESID 27 (V): HA 3.447 3.447 3.652 -0.205 RESID 27 (V): CA 65.752 65.752 65.728 0.024 RESID 27 (V): CB 25.152 25.152 31.396 -6.244 RESID 27 (V): H 7.218 7.218 7.332 -0.114 RESID 28 (V): N 118.219 118.219 121.165 -2.946 RESID 28 (V): HA 3.501 3.501 3.557 -0.056 RESID 28 (V): CA 66.968 66.968 66.285 0.683 RESID 28 (V): CB 31.948 31.948 31.302 0.646 RESID 28 (V): H 7.866 7.866 7.386 0.480 RESID 29 (A): N 117.871 117.871 121.472 -3.601 RESID 29 (A): HA 3.859 3.859 3.965 -0.106 RESID 29 (A): CA 55.486 55.486 55.254 0.232 RESID 29 (A): CB 18.727 18.727 17.996 0.731 RESID 29 (A): H 8.348 8.348 8.057 0.291 RESID 30 (A): N 118.323 118.323 120.885 -2.562 RESID 30 (A): HA 3.820 3.820 3.966 -0.146 RESID 30 (A): CA 55.509 55.509 55.047 0.462 RESID 30 (A): CB 18.958 18.958 18.243 0.715 RESID 30 (A): H 8.452 8.452 7.791 0.661 RESID 31 (N): N 116.443 116.443 117.717 -1.274 RESID 31 (N): HA 4.470 4.470 4.500 -0.030 RESID 31 (N): CA 55.964 55.964 55.644 0.320 RESID 31 (N): CB 37.441 37.441 38.276 -0.835 RESID 31 (N): H 8.226 8.226 7.679 0.547 RESID 32 (I): N 118.219 118.219 120.664 -2.445 RESID 32 (I): HA 3.557 3.557 3.693 -0.136 RESID 32 (I): CA 65.529 65.529 65.576 -0.047 RESID 32 (I): CB 37.736 37.736 37.995 -0.259 RESID 32 (I): H 8.055 8.055 7.738 0.317 RESID 33 (I): N 120.114 120.114 120.253 -0.139 RESID 33 (I): HA 3.590 3.590 3.778 -0.188 RESID 33 (I): CA 65.111 65.111 64.611 0.500 RESID 33 (I): CB 35.842 35.842 37.904 -2.062 RESID 33 (I): H 8.753 8.753 8.298 0.455 RESID 34 (G): N 108.895 108.895 108.252 0.643 RESID 34 (G): CA 46.649 46.649 47.325 -0.677 RESID 35 (I): N 121.351 121.351 122.974 -1.623 RESID 35 (I): HA 3.797 3.797 3.738 0.059 RESID 35 (I): CA 65.632 65.632 64.743 0.889 RESID 35 (I): CB 37.845 37.845 38.124 -0.279 RESID 35 (I): H 7.478 7.478 7.810 -0.332 RESID 36 (L): N 119.361 119.361 120.529 -1.168 RESID 36 (L): HA 3.870 3.870 3.951 -0.081 RESID 36 (L): CA 57.867 57.867 57.819 0.048 RESID 36 (L): CB 42.058 42.058 41.448 0.610 RESID 36 (L): H 8.726 8.726 8.023 0.703 RESID 37 (H): N 116.547 116.547 118.795 -2.248 RESID 37 (H): HA 4.112 4.112 4.256 -0.144 RESID 37 (H): CA 57.307 57.307 60.094 -2.787 RESID 37 (H): CB 30.893 30.893 29.938 0.956 RESID 37 (H): H 9.111 9.111 7.957 1.154 RESID 38 (L): N 117.109 117.109 120.185 -3.076 RESID 38 (L): HA 3.013 3.013 4.211 -1.198 RESID 38 (L): CA 58.434 58.434 58.387 0.047 RESID 38 (L): CB 37.761 37.761 42.045 -4.285 RESID 38 (L): H 6.860 6.860 7.823 -0.963 RESID 39 (I): N 117.022 117.022 119.763 -2.741 RESID 39 (I): HA 3.382 3.382 3.644 -0.262 RESID 39 (I): CA 65.812 65.812 65.678 0.134 RESID 39 (I): CB 37.562 37.562 37.805 -0.243 RESID 39 (I): H 7.626 7.626 7.490 0.136 RESID 40 (L): N 116.396 116.396 119.854 -3.458 RESID 40 (L): HA 4.012 4.012 4.004 0.008 RESID 40 (L): CA 58.032 58.032 58.023 0.010 RESID 40 (L): CB 41.947 41.947 41.454 0.493 RESID 40 (L): H 8.827 8.827 7.647 1.180 RESID 41 (W): N 119.815 119.815 121.253 -1.438 RESID 41 (W): HA 4.343 4.343 4.425 -0.082 RESID 41 (W): CA 62.301 62.301 61.045 1.256 RESID 41 (W): CB 27.395 27.395 30.048 -2.653 RESID 41 (W): H 8.229 8.229 8.534 -0.305 RESID 42 (I): N 118.537 118.537 119.369 -0.832 RESID 42 (I): HA 3.051 3.051 3.498 -0.447 RESID 42 (I): CA 65.166 65.166 64.769 0.397 RESID 42 (I): CB 37.696 37.696 37.370 0.326 RESID 42 (I): H 8.432 8.432 8.885 -0.453 RESID 43 (L): N 118.124 118.124 121.146 -3.022 RESID 43 (L): HA 4.005 4.005 3.880 0.125 RESID 43 (L): CA 58.472 58.472 58.269 0.203 RESID 43 (L): CB 41.942 41.942 41.479 0.463 RESID 43 (L): H 8.149 8.149 8.160 -0.011 RESID 44 (D): N 119.401 119.401 118.917 0.484 RESID 44 (D): HA 4.580 4.580 4.449 0.131 RESID 44 (D): CA 58.165 58.165 57.579 0.586 RESID 44 (D): CB 43.647 43.647 40.329 3.318 RESID 44 (D): H 8.572 8.572 8.095 0.477 RESID 45 (R): N 115.835 115.835 118.479 -2.644 RESID 45 (R): HA 3.954 3.954 4.238 -0.284 RESID 45 (R): CA 56.437 56.437 57.026 -0.589 RESID 45 (R): CB 29.411 29.411 30.026 -0.615 RESID 45 (R): H 7.962 7.962 7.395 0.567 RESID 46 (L): N 114.591 114.591 121.110 -6.519 RESID 46 (L): HA 3.952 3.952 3.890 0.062 RESID 46 (L): CA 56.521 56.521 57.834 -1.313 RESID 46 (L): CB 43.024 43.024 41.727 1.297 RESID 46 (L): H 8.047 8.047 7.787 0.260 RESID 47 (F): N 112.891 112.891 116.069 -3.178 RESID 47 (F): HA 4.618 4.618 4.156 0.462 RESID 47 (F): CA 59.065 59.065 61.663 -2.598 RESID 47 (F): CB 41.119 41.119 39.512 1.607 RESID 47 (F): H 8.030 8.030 7.448 0.582 RESID 48 (F): N 118.885 118.885 118.651 0.234 RESID 48 (F): HA 4.893 4.893 4.694 0.199 RESID 48 (F): CA 57.576 57.576 56.953 0.623 RESID 48 (F): CB 39.388 39.388 40.024 -0.636 RESID 48 (F): H 8.300 8.300 7.844 0.456 N HA C CA CB H RESID 21 (D): 4.147 0.318 ----- -1.737 1.321 0.069 RESID 22 (S): 1.598 0.094 ----- -1.435 0.278 0.095 RESID 23 (S): 0.782 -0.169 ----- 1.153 -0.040 0.585 RESID 24 (D): -2.275 0.099 ----- -1.786 2.372 -0.640 RESID 25 (P): ----- -0.209 ----- 0.578 0.413 ----- RESID 26 (L): -3.775 -0.069 ----- -0.338 -0.337 0.146 RESID 27 (V): 3.013 -0.205 ----- 0.024 -6.244 -0.114 RESID 28 (V): -2.946 -0.056 ----- 0.683 0.646 0.480 RESID 29 (A): -3.601 -0.106 ----- 0.232 0.731 0.291 RESID 30 (A): -2.562 -0.146 ----- 0.462 0.715 0.661 RESID 31 (N): -1.274 -0.030 ----- 0.320 -0.835 0.547 RESID 32 (I): -2.445 -0.136 ----- -0.047 -0.259 0.317 RESID 33 (I): -0.139 -0.188 ----- 0.500 -2.062 0.455 RESID 34 (G): 0.643 ----- ----- -0.677 ----- ----- RESID 35 (I): -1.623 0.059 ----- 0.889 -0.279 -0.332 RESID 36 (L): -1.168 -0.081 ----- 0.048 0.610 0.703 RESID 37 (H): -2.248 -0.144 ----- -2.787 0.956 1.154 RESID 38 (L): -3.076 -1.198 ----- 0.047 -4.285 -0.963 RESID 39 (I): -2.741 -0.262 ----- 0.134 -0.243 0.136 RESID 40 (L): -3.458 0.008 ----- 0.010 0.493 1.180 RESID 41 (W): -1.438 -0.082 ----- 1.256 -2.653 -0.305 RESID 42 (I): -0.832 -0.447 ----- 0.397 0.326 -0.453 RESID 43 (L): -3.022 0.125 ----- 0.203 0.463 -0.011 RESID 44 (D): 0.484 0.131 ----- 0.586 3.318 0.477 RESID 45 (R): -2.644 -0.284 ----- -0.589 -0.615 0.567 RESID 46 (L): -6.519 0.062 ----- -1.313 1.297 0.260 RESID 47 (F): -3.178 0.462 ----- -2.598 1.607 0.582 RESID 48 (F): 0.234 0.199 ----- 0.623 -0.636 0.456 DATA CS_STAT_INFO N RMS: 2.640 ppm Count: 28 Average Difference: 1.412 +/- 2.272 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 30 Average Difference: 0.053 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.043 ppm Count: 29 Average Difference: 0.186 +/- 1.045 ppm DATA CS_STAT_INFO CB RMS: 1.870 ppm Count: 28 Average Difference: 0.065 +/- 1.903 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 27 Average Difference: -0.227 +/- 0.502 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 120.826 -0.529 RESID 20 (N): HA 4.861 4.861 4.846 0.015 RESID 20 (N): CA 53.430 53.430 53.253 0.177 RESID 20 (N): CB 38.831 38.831 40.423 -1.593 RESID 20 (N): H 8.313 8.313 8.719 -0.406 RESID 21 (D): N 120.233 120.233 120.497 -0.264 RESID 21 (D): HA 4.756 4.756 4.671 0.085 RESID 21 (D): CA 54.305 54.305 55.124 -0.819 RESID 21 (D): CB 41.911 41.911 40.824 1.087 RESID 21 (D): H 8.280 8.280 8.696 -0.416 RESID 22 (S): N 115.690 115.690 113.966 1.724 RESID 22 (S): HA 4.410 4.410 4.306 0.104 RESID 22 (S): CA 58.393 58.393 59.765 -1.372 RESID 22 (S): CB 63.850 63.850 63.548 0.302 RESID 22 (S): H 8.347 8.347 8.005 0.342 RESID 23 (S): N 115.951 115.951 115.919 0.032 RESID 23 (S): HA 4.330 4.330 4.549 -0.219 RESID 23 (S): CA 58.355 58.355 57.914 0.441 RESID 23 (S): CB 63.851 63.851 64.443 -0.592 RESID 23 (S): H 8.235 8.235 7.512 0.723 RESID 24 (D): N 124.731 124.731 127.786 -3.055 RESID 24 (D): HA 4.827 4.827 4.863 -0.036 RESID 24 (D): CA 52.224 52.224 53.426 -1.202 RESID 24 (D): CB 43.514 43.514 41.557 1.957 RESID 24 (D): H 7.963 7.963 8.582 -0.619 RESID 25 (P): HA 4.129 4.129 4.351 -0.222 RESID 25 (P): CA 65.502 65.502 65.027 0.475 RESID 25 (P): CB 32.478 32.478 32.026 0.452 RESID 26 (L): N 116.951 116.951 119.518 -2.567 RESID 26 (L): HA 4.054 4.054 4.105 -0.051 RESID 26 (L): CA 57.440 57.440 58.111 -0.671 RESID 26 (L): CB 41.242 41.242 41.222 0.020 RESID 26 (L): H 8.240 8.240 8.162 0.078 RESID 27 (V): N 118.624 118.624 118.718 -0.094 RESID 27 (V): HA 3.447 3.447 3.639 -0.192 RESID 27 (V): CA 65.752 65.752 66.319 -0.567 RESID 27 (V): CB 25.152 25.152 31.068 -5.916 RESID 27 (V): H 7.218 7.218 7.419 -0.201 RESID 28 (V): N 118.219 118.219 120.080 -1.861 RESID 28 (V): HA 3.501 3.501 3.666 -0.165 RESID 28 (V): CA 66.968 66.968 66.389 0.579 RESID 28 (V): CB 31.948 31.948 30.904 1.044 RESID 28 (V): H 7.866 7.866 7.439 0.427 RESID 29 (A): N 117.871 117.871 121.430 -3.559 RESID 29 (A): HA 3.859 3.859 4.007 -0.148 RESID 29 (A): CA 55.486 55.486 55.167 0.319 RESID 29 (A): CB 18.727 18.727 17.976 0.751 RESID 29 (A): H 8.348 8.348 8.291 0.057 RESID 30 (A): N 118.323 118.323 121.392 -3.069 RESID 30 (A): HA 3.820 3.820 3.883 -0.063 RESID 30 (A): CA 55.509 55.509 55.409 0.100 RESID 30 (A): CB 18.958 18.958 18.119 0.839 RESID 30 (A): H 8.452 8.452 8.376 0.076 RESID 31 (N): N 116.443 116.443 117.464 -1.021 RESID 31 (N): HA 4.470 4.470 4.410 0.060 RESID 31 (N): CA 55.964 55.964 56.055 -0.091 RESID 31 (N): CB 37.441 37.441 38.577 -1.136 RESID 31 (N): H 8.226 8.226 7.777 0.449 RESID 32 (I): N 118.219 118.219 121.404 -3.185 RESID 32 (I): HA 3.557 3.557 3.663 -0.106 RESID 32 (I): CA 65.529 65.529 65.672 -0.143 RESID 32 (I): CB 37.736 37.736 37.937 -0.201 RESID 32 (I): H 8.055 8.055 7.747 0.308 RESID 33 (I): N 120.114 120.114 119.962 0.152 RESID 33 (I): HA 3.590 3.590 3.661 -0.071 RESID 33 (I): CA 65.111 65.111 65.705 -0.594 RESID 33 (I): CB 35.842 35.842 37.532 -1.690 RESID 33 (I): H 8.753 8.753 8.741 0.012 RESID 34 (G): N 108.895 108.895 108.292 0.603 RESID 34 (G): CA 46.649 46.649 47.251 -0.602 RESID 35 (I): N 121.351 121.351 122.942 -1.591 RESID 35 (I): HA 3.797 3.797 3.691 0.106 RESID 35 (I): CA 65.632 65.632 64.919 0.713 RESID 35 (I): CB 37.845 37.845 38.021 -0.176 RESID 35 (I): H 7.478 7.478 7.850 -0.372 RESID 36 (L): N 119.361 119.361 119.547 -0.186 RESID 36 (L): HA 3.870 3.870 3.854 0.016 RESID 36 (L): CA 57.867 57.867 58.158 -0.291 RESID 36 (L): CB 42.058 42.058 41.428 0.630 RESID 36 (L): H 8.726 8.726 8.056 0.670 RESID 37 (H): N 116.547 116.547 119.026 -2.479 RESID 37 (H): HA 4.112 4.112 4.243 -0.131 RESID 37 (H): CA 57.307 57.307 60.117 -2.810 RESID 37 (H): CB 30.893 30.893 30.032 0.861 RESID 37 (H): H 9.111 9.111 8.024 1.087 RESID 38 (L): N 117.109 117.109 120.076 -2.967 RESID 38 (L): HA 3.013 3.013 4.221 -1.208 RESID 38 (L): CA 58.434 58.434 58.430 0.004 RESID 38 (L): CB 37.761 37.761 41.998 -4.237 RESID 38 (L): H 6.860 6.860 7.769 -0.909 RESID 39 (I): N 117.022 117.022 119.751 -2.729 RESID 39 (I): HA 3.382 3.382 3.631 -0.249 RESID 39 (I): CA 65.812 65.812 65.609 0.203 RESID 39 (I): CB 37.562 37.562 37.776 -0.214 RESID 39 (I): H 7.626 7.626 7.483 0.143 RESID 40 (L): N 116.396 116.396 119.655 -3.259 RESID 40 (L): HA 4.012 4.012 4.001 0.011 RESID 40 (L): CA 58.032 58.032 57.934 0.098 RESID 40 (L): CB 41.947 41.947 41.489 0.458 RESID 40 (L): H 8.827 8.827 7.590 1.237 RESID 41 (W): N 119.815 119.815 121.487 -1.672 RESID 41 (W): HA 4.343 4.343 4.387 -0.044 RESID 41 (W): CA 62.301 62.301 61.114 1.187 RESID 41 (W): CB 27.395 27.395 29.931 -2.536 RESID 41 (W): H 8.229 8.229 8.635 -0.406 RESID 42 (I): N 118.537 118.537 119.339 -0.802 RESID 42 (I): HA 3.051 3.051 3.360 -0.309 RESID 42 (I): CA 65.166 65.166 65.048 0.118 RESID 42 (I): CB 37.696 37.696 37.462 0.234 RESID 42 (I): H 8.432 8.432 8.862 -0.430 RESID 43 (L): N 118.124 118.124 120.389 -2.265 RESID 43 (L): HA 4.005 4.005 3.673 0.332 RESID 43 (L): CA 58.472 58.472 58.202 0.270 RESID 43 (L): CB 41.942 41.942 41.405 0.537 RESID 43 (L): H 8.149 8.149 7.761 0.388 RESID 44 (D): N 119.401 119.401 118.947 0.454 RESID 44 (D): HA 4.580 4.580 4.303 0.277 RESID 44 (D): CA 58.165 58.165 57.214 0.951 RESID 44 (D): CB 43.647 43.647 40.332 3.315 RESID 44 (D): H 8.572 8.572 8.140 0.432 RESID 45 (R): N 115.835 115.835 118.582 -2.747 RESID 45 (R): HA 3.954 3.954 3.985 -0.031 RESID 45 (R): CA 56.437 56.437 57.489 -1.052 RESID 45 (R): CB 29.411 29.411 30.065 -0.654 RESID 45 (R): H 7.962 7.962 7.395 0.567 RESID 46 (L): N 114.591 114.591 121.412 -6.821 RESID 46 (L): HA 3.952 3.952 3.368 0.584 RESID 46 (L): CA 56.521 56.521 56.941 -0.420 RESID 46 (L): CB 43.024 43.024 41.594 1.430 RESID 46 (L): H 8.047 8.047 7.481 0.566 RESID 47 (F): N 112.891 112.891 118.067 -5.176 RESID 47 (F): HA 4.618 4.618 4.382 0.236 RESID 47 (F): CA 59.065 59.065 56.379 2.686 RESID 47 (F): CB 41.119 41.119 37.418 3.701 RESID 47 (F): H 8.030 8.030 7.236 0.794 RESID 48 (F): N 118.885 118.885 118.427 0.458 RESID 48 (F): HA 4.893 4.893 4.304 0.589 RESID 48 (F): CA 57.576 57.576 56.260 1.316 RESID 48 (F): CB 39.388 39.388 38.941 0.447 RESID 48 (F): H 8.300 8.300 6.168 2.132 N HA C CA CB H RESID 21 (D): -0.264 0.085 ----- -0.819 1.087 -0.416 RESID 22 (S): 1.724 0.104 ----- -1.372 0.302 0.342 RESID 23 (S): 0.032 -0.219 ----- 0.441 -0.592 0.723 RESID 24 (D): -3.055 -0.036 ----- -1.202 1.957 -0.619 RESID 25 (P): ----- -0.222 ----- 0.475 0.452 ----- RESID 26 (L): -2.567 -0.051 ----- -0.671 0.020 0.078 RESID 27 (V): -0.094 -0.192 ----- -0.567 -5.916 -0.201 RESID 28 (V): -1.861 -0.165 ----- 0.579 1.044 0.427 RESID 29 (A): -3.559 -0.148 ----- 0.319 0.751 0.057 RESID 30 (A): -3.069 -0.063 ----- 0.100 0.839 0.076 RESID 31 (N): -1.021 0.060 ----- -0.091 -1.136 0.449 RESID 32 (I): -3.185 -0.106 ----- -0.143 -0.201 0.308 RESID 33 (I): 0.152 -0.071 ----- -0.594 -1.690 0.012 RESID 34 (G): 0.603 ----- ----- -0.602 ----- ----- RESID 35 (I): -1.591 0.106 ----- 0.713 -0.176 -0.372 RESID 36 (L): -0.186 0.016 ----- -0.291 0.630 0.670 RESID 37 (H): -2.479 -0.131 ----- -2.810 0.861 1.087 RESID 38 (L): -2.967 -1.208 ----- 0.004 -4.237 -0.909 RESID 39 (I): -2.729 -0.249 ----- 0.203 -0.214 0.143 RESID 40 (L): -3.259 0.011 ----- 0.098 0.458 1.237 RESID 41 (W): -1.672 -0.044 ----- 1.187 -2.536 -0.406 RESID 42 (I): -0.802 -0.309 ----- 0.118 0.234 -0.430 RESID 43 (L): -2.265 0.332 ----- 0.270 0.537 0.388 RESID 44 (D): 0.454 0.277 ----- 0.951 3.315 0.432 RESID 45 (R): -2.747 -0.031 ----- -1.052 -0.654 0.567 RESID 46 (L): -6.821 0.584 ----- -0.420 1.430 0.566 RESID 47 (F): -5.176 0.236 ----- 2.686 3.701 0.794 RESID 48 (F): 0.458 0.589 ----- 1.316 0.447 2.132 DATA CS_STAT_INFO N RMS: 2.548 ppm Count: 28 Average Difference: 1.731 +/- 1.904 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 30 Average Difference: 0.015 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.975 ppm Count: 29 Average Difference: 0.034 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.920 ppm Count: 28 Average Difference: 0.031 +/- 1.955 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 27 Average Difference: -0.249 +/- 0.647 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 123.294 -2.997 RESID 20 (N): HA 4.861 4.861 4.557 0.304 RESID 20 (N): CA 53.430 53.430 53.797 -0.367 RESID 20 (N): CB 38.831 38.831 38.831 0.000 RESID 20 (N): H 8.313 8.313 8.710 -0.397 RESID 21 (D): N 120.233 120.233 119.291 0.942 RESID 21 (D): HA 4.756 4.756 4.542 0.214 RESID 21 (D): CA 54.305 54.305 55.537 -1.232 RESID 21 (D): CB 41.911 41.911 40.660 1.252 RESID 21 (D): H 8.280 8.280 8.787 -0.507 RESID 22 (S): N 115.690 115.690 114.564 1.126 RESID 22 (S): HA 4.410 4.410 4.305 0.105 RESID 22 (S): CA 58.393 58.393 60.298 -1.905 RESID 22 (S): CB 63.850 63.850 63.514 0.336 RESID 22 (S): H 8.347 8.347 8.143 0.204 RESID 23 (S): N 115.951 115.951 115.633 0.318 RESID 23 (S): HA 4.330 4.330 4.524 -0.194 RESID 23 (S): CA 58.355 58.355 57.798 0.557 RESID 23 (S): CB 63.851 63.851 65.423 -1.572 RESID 23 (S): H 8.235 8.235 7.592 0.643 RESID 24 (D): N 124.731 124.731 125.598 -0.867 RESID 24 (D): HA 4.827 4.827 4.899 -0.072 RESID 24 (D): CA 52.224 52.224 52.589 -0.365 RESID 24 (D): CB 43.514 43.514 41.309 2.205 RESID 24 (D): H 7.963 7.963 8.361 -0.398 RESID 25 (P): HA 4.129 4.129 4.176 -0.047 RESID 25 (P): CA 65.502 65.502 65.932 -0.430 RESID 25 (P): CB 32.478 32.478 31.832 0.646 RESID 26 (L): N 116.951 116.951 116.482 0.469 RESID 26 (L): HA 4.054 4.054 4.098 -0.044 RESID 26 (L): CA 57.440 57.440 58.186 -0.746 RESID 26 (L): CB 41.242 41.242 41.138 0.104 RESID 26 (L): H 8.240 8.240 8.198 0.042 RESID 27 (V): N 118.624 118.624 119.025 -0.401 RESID 27 (V): HA 3.447 3.447 3.600 -0.153 RESID 27 (V): CA 65.752 65.752 66.643 -0.891 RESID 27 (V): CB 25.152 25.152 31.275 -6.123 RESID 27 (V): H 7.218 7.218 7.605 -0.387 RESID 28 (V): N 118.219 118.219 119.766 -1.547 RESID 28 (V): HA 3.501 3.501 3.541 -0.040 RESID 28 (V): CA 66.968 66.968 67.130 -0.162 RESID 28 (V): CB 31.948 31.948 31.376 0.572 RESID 28 (V): H 7.866 7.866 7.721 0.145 RESID 29 (A): N 117.871 117.871 121.526 -3.655 RESID 29 (A): HA 3.859 3.859 4.010 -0.151 RESID 29 (A): CA 55.486 55.486 55.235 0.251 RESID 29 (A): CB 18.727 18.727 18.022 0.705 RESID 29 (A): H 8.348 8.348 8.491 -0.143 RESID 30 (A): N 118.323 118.323 121.524 -3.201 RESID 30 (A): HA 3.820 3.820 3.934 -0.114 RESID 30 (A): CA 55.509 55.509 55.372 0.137 RESID 30 (A): CB 18.958 18.958 18.213 0.745 RESID 30 (A): H 8.452 8.452 8.587 -0.135 RESID 31 (N): N 116.443 116.443 117.420 -0.977 RESID 31 (N): HA 4.470 4.470 4.470 -0.000 RESID 31 (N): CA 55.964 55.964 55.830 0.134 RESID 31 (N): CB 37.441 37.441 38.187 -0.746 RESID 31 (N): H 8.226 8.226 7.869 0.357 RESID 32 (I): N 118.219 118.219 121.609 -3.390 RESID 32 (I): HA 3.557 3.557 3.728 -0.171 RESID 32 (I): CA 65.529 65.529 65.471 0.058 RESID 32 (I): CB 37.736 37.736 37.901 -0.166 RESID 32 (I): H 8.055 8.055 7.841 0.214 RESID 33 (I): N 120.114 120.114 119.981 0.133 RESID 33 (I): HA 3.590 3.590 3.752 -0.162 RESID 33 (I): CA 65.111 65.111 64.823 0.288 RESID 33 (I): CB 35.842 35.842 36.668 -0.826 RESID 33 (I): H 8.753 8.753 8.732 0.021 RESID 34 (G): N 108.895 108.895 108.460 0.435 RESID 34 (G): CA 46.649 46.649 47.294 -0.645 RESID 35 (I): N 121.351 121.351 122.992 -1.641 RESID 35 (I): HA 3.797 3.797 3.703 0.094 RESID 35 (I): CA 65.632 65.632 64.928 0.704 RESID 35 (I): CB 37.845 37.845 38.035 -0.189 RESID 35 (I): H 7.478 7.478 7.729 -0.251 RESID 36 (L): N 119.361 119.361 119.563 -0.202 RESID 36 (L): HA 3.870 3.870 3.870 0.000 RESID 36 (L): CA 57.867 57.867 58.170 -0.303 RESID 36 (L): CB 42.058 42.058 41.424 0.634 RESID 36 (L): H 8.726 8.726 8.210 0.516 RESID 37 (H): N 116.547 116.547 119.142 -2.595 RESID 37 (H): HA 4.112 4.112 4.254 -0.142 RESID 37 (H): CA 57.307 57.307 60.204 -2.897 RESID 37 (H): CB 30.893 30.893 30.041 0.852 RESID 37 (H): H 9.111 9.111 8.092 1.019 RESID 38 (L): N 117.109 117.109 120.096 -2.987 RESID 38 (L): HA 3.013 3.013 4.258 -1.245 RESID 38 (L): CA 58.434 58.434 58.545 -0.111 RESID 38 (L): CB 37.761 37.761 42.039 -4.278 RESID 38 (L): H 6.860 6.860 7.801 -0.941 RESID 39 (I): N 117.022 117.022 119.742 -2.720 RESID 39 (I): HA 3.382 3.382 3.677 -0.295 RESID 39 (I): CA 65.812 65.812 65.588 0.224 RESID 39 (I): CB 37.562 37.562 37.870 -0.307 RESID 39 (I): H 7.626 7.626 7.517 0.109 RESID 40 (L): N 116.396 116.396 119.927 -3.531 RESID 40 (L): HA 4.012 4.012 4.038 -0.026 RESID 40 (L): CA 58.032 58.032 57.942 0.090 RESID 40 (L): CB 41.947 41.947 41.742 0.205 RESID 40 (L): H 8.827 8.827 7.787 1.040 RESID 41 (W): N 119.815 119.815 121.557 -1.742 RESID 41 (W): HA 4.343 4.343 4.375 -0.032 RESID 41 (W): CA 62.301 62.301 61.260 1.041 RESID 41 (W): CB 27.395 27.395 29.785 -2.390 RESID 41 (W): H 8.229 8.229 8.724 -0.495 RESID 42 (I): N 118.537 118.537 119.778 -1.241 RESID 42 (I): HA 3.051 3.051 3.165 -0.114 RESID 42 (I): CA 65.166 65.166 64.322 0.844 RESID 42 (I): CB 37.696 37.696 38.075 -0.379 RESID 42 (I): H 8.432 8.432 8.741 -0.309 RESID 43 (L): N 118.124 118.124 120.542 -2.418 RESID 43 (L): HA 4.005 4.005 3.911 0.094 RESID 43 (L): CA 58.472 58.472 57.940 0.532 RESID 43 (L): CB 41.942 41.942 41.456 0.486 RESID 43 (L): H 8.149 8.149 7.688 0.461 RESID 44 (D): N 119.401 119.401 118.799 0.602 RESID 44 (D): HA 4.580 4.580 4.413 0.167 RESID 44 (D): CA 58.165 58.165 57.256 0.909 RESID 44 (D): CB 43.647 43.647 40.294 3.353 RESID 44 (D): H 8.572 8.572 8.075 0.497 RESID 45 (R): N 115.835 115.835 118.943 -3.108 RESID 45 (R): HA 3.954 3.954 4.092 -0.138 RESID 45 (R): CA 56.437 56.437 57.809 -1.372 RESID 45 (R): CB 29.411 29.411 29.890 -0.479 RESID 45 (R): H 7.962 7.962 7.467 0.495 RESID 46 (L): N 114.591 114.591 120.460 -5.869 RESID 46 (L): HA 3.952 3.952 3.954 -0.002 RESID 46 (L): CA 56.521 56.521 57.258 -0.737 RESID 46 (L): CB 43.024 43.024 41.944 1.079 RESID 46 (L): H 8.047 8.047 7.195 0.852 RESID 47 (F): N 112.891 112.891 118.017 -5.126 RESID 47 (F): HA 4.618 4.618 4.664 -0.046 RESID 47 (F): CA 59.065 59.065 56.501 2.564 RESID 47 (F): CB 41.119 41.119 37.956 3.163 RESID 47 (F): H 8.030 8.030 7.692 0.338 RESID 48 (F): N 118.885 118.885 119.528 -0.643 RESID 48 (F): HA 4.893 4.893 4.362 0.531 RESID 48 (F): CA 57.576 57.576 57.599 -0.023 RESID 48 (F): CB 39.388 39.388 39.557 -0.169 RESID 48 (F): H 8.300 8.300 7.801 0.499 N HA C CA CB H RESID 21 (D): 0.942 0.214 ----- -1.232 1.252 -0.507 RESID 22 (S): 1.126 0.105 ----- -1.905 0.336 0.204 RESID 23 (S): 0.318 -0.194 ----- 0.557 -1.572 0.643 RESID 24 (D): -0.867 -0.072 ----- -0.365 2.205 -0.398 RESID 25 (P): ----- -0.047 ----- -0.430 0.646 ----- RESID 26 (L): 0.469 -0.044 ----- -0.746 0.104 0.042 RESID 27 (V): -0.401 -0.153 ----- -0.891 -6.123 -0.387 RESID 28 (V): -1.547 -0.040 ----- -0.162 0.572 0.145 RESID 29 (A): -3.655 -0.151 ----- 0.251 0.705 -0.143 RESID 30 (A): -3.201 -0.114 ----- 0.137 0.745 -0.135 RESID 31 (N): -0.977 -0.000 ----- 0.134 -0.746 0.357 RESID 32 (I): -3.390 -0.171 ----- 0.058 -0.166 0.214 RESID 33 (I): 0.133 -0.162 ----- 0.288 -0.826 0.021 RESID 34 (G): 0.435 ----- ----- -0.645 ----- ----- RESID 35 (I): -1.641 0.094 ----- 0.704 -0.189 -0.251 RESID 36 (L): -0.202 0.000 ----- -0.303 0.634 0.516 RESID 37 (H): -2.595 -0.142 ----- -2.897 0.852 1.019 RESID 38 (L): -2.987 -1.245 ----- -0.111 -4.278 -0.941 RESID 39 (I): -2.720 -0.295 ----- 0.224 -0.307 0.109 RESID 40 (L): -3.531 -0.026 ----- 0.090 0.205 1.040 RESID 41 (W): -1.742 -0.032 ----- 1.041 -2.390 -0.495 RESID 42 (I): -1.241 -0.114 ----- 0.844 -0.379 -0.309 RESID 43 (L): -2.418 0.094 ----- 0.532 0.486 0.461 RESID 44 (D): 0.602 0.167 ----- 0.909 3.353 0.497 RESID 45 (R): -3.108 -0.138 ----- -1.372 -0.479 0.495 RESID 46 (L): -5.869 -0.002 ----- -0.737 1.079 0.852 RESID 47 (F): -5.126 -0.046 ----- 2.564 3.163 0.338 RESID 48 (F): -0.643 0.531 ----- -0.023 -0.169 0.499 DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 28 Average Difference: 1.673 +/- 1.851 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 30 Average Difference: 0.045 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.997 ppm Count: 29 Average Difference: 0.133 +/- 1.006 ppm DATA CS_STAT_INFO CB RMS: 1.870 ppm Count: 28 Average Difference: 0.046 +/- 1.904 ppm DATA CS_STAT_INFO HN RMS: 0.505 ppm Count: 27 Average Difference: -0.129 +/- 0.498 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 121.716 -1.419 RESID 20 (N): HA 4.861 4.861 4.784 0.077 RESID 20 (N): CA 53.430 53.430 52.390 1.040 RESID 20 (N): CB 38.831 38.831 39.280 -0.449 RESID 20 (N): H 8.313 8.313 7.918 0.395 RESID 21 (D): N 120.233 120.233 118.205 2.028 RESID 21 (D): HA 4.756 4.756 4.511 0.245 RESID 21 (D): CA 54.305 54.305 56.261 -1.956 RESID 21 (D): CB 41.911 41.911 40.717 1.194 RESID 21 (D): H 8.280 8.280 8.691 -0.411 RESID 22 (S): N 115.690 115.690 113.190 2.500 RESID 22 (S): HA 4.410 4.410 4.237 0.173 RESID 22 (S): CA 58.393 58.393 60.750 -2.357 RESID 22 (S): CB 63.850 63.850 63.352 0.498 RESID 22 (S): H 8.347 8.347 8.043 0.304 RESID 23 (S): N 115.951 115.951 116.275 -0.324 RESID 23 (S): HA 4.330 4.330 4.508 -0.178 RESID 23 (S): CA 58.355 58.355 57.483 0.872 RESID 23 (S): CB 63.851 63.851 63.331 0.520 RESID 23 (S): H 8.235 8.235 8.592 -0.357 RESID 24 (D): N 124.731 124.731 128.706 -3.975 RESID 24 (D): HA 4.827 4.827 4.955 -0.128 RESID 24 (D): CA 52.224 52.224 53.282 -1.058 RESID 24 (D): CB 43.514 43.514 41.262 2.252 RESID 24 (D): H 7.963 7.963 7.994 -0.031 RESID 25 (P): HA 4.129 4.129 4.182 -0.053 RESID 25 (P): CA 65.502 65.502 66.073 -0.571 RESID 25 (P): CB 32.478 32.478 31.857 0.622 RESID 26 (L): N 116.951 116.951 116.984 -0.033 RESID 26 (L): HA 4.054 4.054 4.109 -0.055 RESID 26 (L): CA 57.440 57.440 58.149 -0.709 RESID 26 (L): CB 41.242 41.242 41.264 -0.022 RESID 26 (L): H 8.240 8.240 8.184 0.056 RESID 27 (V): N 118.624 118.624 118.651 -0.027 RESID 27 (V): HA 3.447 3.447 3.587 -0.140 RESID 27 (V): CA 65.752 65.752 66.164 -0.412 RESID 27 (V): CB 25.152 25.152 31.009 -5.857 RESID 27 (V): H 7.218 7.218 7.650 -0.432 RESID 28 (V): N 118.219 118.219 120.142 -1.923 RESID 28 (V): HA 3.501 3.501 3.543 -0.042 RESID 28 (V): CA 66.968 66.968 66.954 0.014 RESID 28 (V): CB 31.948 31.948 31.435 0.513 RESID 28 (V): H 7.866 7.866 7.874 -0.008 RESID 29 (A): N 117.871 117.871 121.163 -3.292 RESID 29 (A): HA 3.859 3.859 4.001 -0.142 RESID 29 (A): CA 55.486 55.486 55.140 0.346 RESID 29 (A): CB 18.727 18.727 18.053 0.673 RESID 29 (A): H 8.348 8.348 8.391 -0.043 RESID 30 (A): N 118.323 118.323 121.135 -2.812 RESID 30 (A): HA 3.820 3.820 3.935 -0.115 RESID 30 (A): CA 55.509 55.509 55.263 0.246 RESID 30 (A): CB 18.958 18.958 18.151 0.806 RESID 30 (A): H 8.452 8.452 8.285 0.167 RESID 31 (N): N 116.443 116.443 117.455 -1.012 RESID 31 (N): HA 4.470 4.470 4.480 -0.010 RESID 31 (N): CA 55.964 55.964 56.014 -0.049 RESID 31 (N): CB 37.441 37.441 38.116 -0.675 RESID 31 (N): H 8.226 8.226 7.637 0.589 RESID 32 (I): N 118.219 118.219 120.671 -2.452 RESID 32 (I): HA 3.557 3.557 3.812 -0.255 RESID 32 (I): CA 65.529 65.529 63.472 2.057 RESID 32 (I): CB 37.736 37.736 36.901 0.835 RESID 32 (I): H 8.055 8.055 7.484 0.571 RESID 33 (I): N 120.114 120.114 120.084 0.030 RESID 33 (I): HA 3.590 3.590 3.688 -0.098 RESID 33 (I): CA 65.111 65.111 65.758 -0.647 RESID 33 (I): CB 35.842 35.842 37.339 -1.497 RESID 33 (I): H 8.753 8.753 8.605 0.148 RESID 34 (G): N 108.895 108.895 108.940 -0.045 RESID 34 (G): CA 46.649 46.649 47.485 -0.836 RESID 35 (I): N 121.351 121.351 122.569 -1.218 RESID 35 (I): HA 3.797 3.797 3.883 -0.086 RESID 35 (I): CA 65.632 65.632 62.771 2.861 RESID 35 (I): CB 37.845 37.845 36.964 0.881 RESID 35 (I): H 7.478 7.478 7.571 -0.093 RESID 36 (L): N 119.361 119.361 120.152 -0.791 RESID 36 (L): HA 3.870 3.870 3.859 0.011 RESID 36 (L): CA 57.867 57.867 58.436 -0.569 RESID 36 (L): CB 42.058 42.058 41.346 0.712 RESID 36 (L): H 8.726 8.726 7.975 0.751 RESID 37 (H): N 116.547 116.547 118.909 -2.362 RESID 37 (H): HA 4.112 4.112 4.264 -0.152 RESID 37 (H): CA 57.307 57.307 60.172 -2.865 RESID 37 (H): CB 30.893 30.893 30.166 0.727 RESID 37 (H): H 9.111 9.111 8.621 0.490 RESID 38 (L): N 117.109 117.109 120.517 -3.408 RESID 38 (L): HA 3.013 3.013 4.252 -1.239 RESID 38 (L): CA 58.434 58.434 58.511 -0.077 RESID 38 (L): CB 37.761 37.761 42.128 -4.367 RESID 38 (L): H 6.860 6.860 8.044 -1.184 RESID 39 (I): N 117.022 117.022 119.776 -2.754 RESID 39 (I): HA 3.382 3.382 3.680 -0.298 RESID 39 (I): CA 65.812 65.812 65.703 0.109 RESID 39 (I): CB 37.562 37.562 37.904 -0.342 RESID 39 (I): H 7.626 7.626 7.829 -0.203 RESID 40 (L): N 116.396 116.396 119.960 -3.564 RESID 40 (L): HA 4.012 4.012 4.029 -0.017 RESID 40 (L): CA 58.032 58.032 57.944 0.088 RESID 40 (L): CB 41.947 41.947 41.691 0.256 RESID 40 (L): H 8.827 8.827 7.773 1.054 RESID 41 (W): N 119.815 119.815 121.623 -1.808 RESID 41 (W): HA 4.343 4.343 4.372 -0.029 RESID 41 (W): CA 62.301 62.301 61.315 0.986 RESID 41 (W): CB 27.395 27.395 29.856 -2.461 RESID 41 (W): H 8.229 8.229 8.708 -0.479 RESID 42 (I): N 118.537 118.537 119.879 -1.342 RESID 42 (I): HA 3.051 3.051 3.257 -0.206 RESID 42 (I): CA 65.166 65.166 64.451 0.715 RESID 42 (I): CB 37.696 37.696 38.110 -0.414 RESID 42 (I): H 8.432 8.432 8.826 -0.394 RESID 43 (L): N 118.124 118.124 120.351 -2.227 RESID 43 (L): HA 4.005 4.005 4.007 -0.002 RESID 43 (L): CA 58.472 58.472 57.976 0.496 RESID 43 (L): CB 41.942 41.942 41.531 0.411 RESID 43 (L): H 8.149 8.149 7.806 0.343 RESID 44 (D): N 119.401 119.401 118.873 0.528 RESID 44 (D): HA 4.580 4.580 4.512 0.068 RESID 44 (D): CA 58.165 58.165 57.276 0.889 RESID 44 (D): CB 43.647 43.647 40.306 3.341 RESID 44 (D): H 8.572 8.572 8.009 0.563 RESID 45 (R): N 115.835 115.835 119.203 -3.368 RESID 45 (R): HA 3.954 3.954 4.074 -0.120 RESID 45 (R): CA 56.437 56.437 58.531 -2.094 RESID 45 (R): CB 29.411 29.411 29.800 -0.389 RESID 45 (R): H 7.962 7.962 7.243 0.719 RESID 46 (L): N 114.591 114.591 116.678 -2.087 RESID 46 (L): HA 3.952 3.952 3.935 0.017 RESID 46 (L): CA 56.521 56.521 57.523 -1.002 RESID 46 (L): CB 43.024 43.024 42.143 0.881 RESID 46 (L): H 8.047 8.047 7.382 0.665 RESID 47 (F): N 112.891 112.891 115.089 -2.198 RESID 47 (F): HA 4.618 4.618 4.173 0.445 RESID 47 (F): CA 59.065 59.065 59.844 -0.779 RESID 47 (F): CB 41.119 41.119 39.830 1.289 RESID 47 (F): H 8.030 8.030 7.428 0.602 RESID 48 (F): N 118.885 118.885 117.303 1.582 RESID 48 (F): HA 4.893 4.893 4.715 0.178 RESID 48 (F): CA 57.576 57.576 56.766 0.810 RESID 48 (F): CB 39.388 39.388 39.732 -0.344 RESID 48 (F): H 8.300 8.300 7.940 0.360 N HA C CA CB H RESID 21 (D): 2.028 0.245 ----- -1.956 1.194 -0.411 RESID 22 (S): 2.500 0.173 ----- -2.357 0.498 0.304 RESID 23 (S): -0.324 -0.178 ----- 0.872 0.520 -0.357 RESID 24 (D): -3.975 -0.128 ----- -1.058 2.252 -0.031 RESID 25 (P): ----- -0.053 ----- -0.571 0.622 ----- RESID 26 (L): -0.033 -0.055 ----- -0.709 -0.022 0.056 RESID 27 (V): -0.027 -0.140 ----- -0.412 -5.857 -0.432 RESID 28 (V): -1.923 -0.042 ----- 0.014 0.513 -0.008 RESID 29 (A): -3.292 -0.142 ----- 0.346 0.673 -0.043 RESID 30 (A): -2.812 -0.115 ----- 0.246 0.806 0.167 RESID 31 (N): -1.012 -0.010 ----- -0.049 -0.675 0.589 RESID 32 (I): -2.452 -0.255 ----- 2.057 0.835 0.571 RESID 33 (I): 0.030 -0.098 ----- -0.647 -1.497 0.148 RESID 34 (G): -0.045 ----- ----- -0.836 ----- ----- RESID 35 (I): -1.218 -0.086 ----- 2.861 0.881 -0.093 RESID 36 (L): -0.791 0.011 ----- -0.569 0.712 0.751 RESID 37 (H): -2.362 -0.152 ----- -2.865 0.727 0.490 RESID 38 (L): -3.408 -1.239 ----- -0.077 -4.367 -1.184 RESID 39 (I): -2.754 -0.298 ----- 0.109 -0.342 -0.203 RESID 40 (L): -3.564 -0.017 ----- 0.088 0.256 1.054 RESID 41 (W): -1.808 -0.029 ----- 0.986 -2.461 -0.479 RESID 42 (I): -1.342 -0.206 ----- 0.715 -0.414 -0.394 RESID 43 (L): -2.227 -0.002 ----- 0.496 0.411 0.343 RESID 44 (D): 0.528 0.068 ----- 0.889 3.341 0.563 RESID 45 (R): -3.368 -0.120 ----- -2.094 -0.389 0.719 RESID 46 (L): -2.087 0.017 ----- -1.002 0.881 0.665 RESID 47 (F): -2.198 0.445 ----- -0.779 1.289 0.602 RESID 48 (F): 1.582 0.178 ----- 0.810 -0.344 0.360 DATA CS_STAT_INFO N RMS: 2.160 ppm Count: 28 Average Difference: 1.349 +/- 1.719 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 30 Average Difference: 0.057 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 29 Average Difference: 0.154 +/- 1.255 ppm DATA CS_STAT_INFO CB RMS: 1.773 ppm Count: 28 Average Difference: 0.014 +/- 1.805 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 27 Average Difference: -0.153 +/- 0.499 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 121.130 -0.833 RESID 20 (N): HA 4.861 4.861 4.644 0.217 RESID 20 (N): CA 53.430 53.430 54.021 -0.591 RESID 20 (N): CB 38.831 38.831 38.217 0.614 RESID 20 (N): H 8.313 8.313 8.711 -0.398 RESID 21 (D): N 120.233 120.233 115.823 4.410 RESID 21 (D): HA 4.756 4.756 4.661 0.095 RESID 21 (D): CA 54.305 54.305 54.077 0.228 RESID 21 (D): CB 41.911 41.911 39.881 2.030 RESID 21 (D): H 8.280 8.280 8.278 0.002 RESID 22 (S): N 115.690 115.690 115.408 0.282 RESID 22 (S): HA 4.410 4.410 4.259 0.151 RESID 22 (S): CA 58.393 58.393 60.078 -1.685 RESID 22 (S): CB 63.850 63.850 63.736 0.114 RESID 22 (S): H 8.347 8.347 7.827 0.520 RESID 23 (S): N 115.951 115.951 113.893 2.058 RESID 23 (S): HA 4.330 4.330 4.517 -0.187 RESID 23 (S): CA 58.355 58.355 57.849 0.506 RESID 23 (S): CB 63.851 63.851 64.667 -0.816 RESID 23 (S): H 8.235 8.235 7.629 0.606 RESID 24 (D): N 124.731 124.731 123.518 1.213 RESID 24 (D): HA 4.827 4.827 4.968 -0.141 RESID 24 (D): CA 52.224 52.224 50.976 1.248 RESID 24 (D): CB 43.514 43.514 42.006 1.508 RESID 24 (D): H 7.963 7.963 8.513 -0.550 RESID 25 (P): HA 4.129 4.129 4.444 -0.315 RESID 25 (P): CA 65.502 65.502 63.937 1.565 RESID 25 (P): CB 32.478 32.478 32.422 0.056 RESID 26 (L): N 116.951 116.951 119.960 -3.009 RESID 26 (L): HA 4.054 4.054 3.994 0.060 RESID 26 (L): CA 57.440 57.440 58.008 -0.568 RESID 26 (L): CB 41.242 41.242 41.413 -0.171 RESID 26 (L): H 8.240 8.240 9.034 -0.794 RESID 27 (V): N 118.624 118.624 118.361 0.263 RESID 27 (V): HA 3.447 3.447 3.660 -0.213 RESID 27 (V): CA 65.752 65.752 66.278 -0.527 RESID 27 (V): CB 25.152 25.152 31.134 -5.982 RESID 27 (V): H 7.218 7.218 7.469 -0.251 RESID 28 (V): N 118.219 118.219 119.712 -1.493 RESID 28 (V): HA 3.501 3.501 3.578 -0.077 RESID 28 (V): CA 66.968 66.968 66.603 0.365 RESID 28 (V): CB 31.948 31.948 31.393 0.555 RESID 28 (V): H 7.866 7.866 7.461 0.405 RESID 29 (A): N 117.871 117.871 121.632 -3.761 RESID 29 (A): HA 3.859 3.859 3.980 -0.121 RESID 29 (A): CA 55.486 55.486 55.241 0.245 RESID 29 (A): CB 18.727 18.727 18.094 0.633 RESID 29 (A): H 8.348 8.348 8.375 -0.027 RESID 30 (A): N 118.323 118.323 120.838 -2.515 RESID 30 (A): HA 3.820 3.820 3.920 -0.100 RESID 30 (A): CA 55.509 55.509 55.114 0.395 RESID 30 (A): CB 18.958 18.958 18.069 0.889 RESID 30 (A): H 8.452 8.452 8.444 0.008 RESID 31 (N): N 116.443 116.443 117.562 -1.119 RESID 31 (N): HA 4.470 4.470 4.472 -0.002 RESID 31 (N): CA 55.964 55.964 56.371 -0.407 RESID 31 (N): CB 37.441 37.441 38.666 -1.225 RESID 31 (N): H 8.226 8.226 7.642 0.584 RESID 32 (I): N 118.219 118.219 120.635 -2.416 RESID 32 (I): HA 3.557 3.557 3.705 -0.148 RESID 32 (I): CA 65.529 65.529 65.256 0.273 RESID 32 (I): CB 37.736 37.736 37.892 -0.156 RESID 32 (I): H 8.055 8.055 7.525 0.530 RESID 33 (I): N 120.114 120.114 120.069 0.045 RESID 33 (I): HA 3.590 3.590 3.736 -0.146 RESID 33 (I): CA 65.111 65.111 65.606 -0.495 RESID 33 (I): CB 35.842 35.842 37.208 -1.366 RESID 33 (I): H 8.753 8.753 7.813 0.940 RESID 34 (G): N 108.895 108.895 108.942 -0.047 RESID 34 (G): CA 46.649 46.649 47.454 -0.805 RESID 35 (I): N 121.351 121.351 122.664 -1.313 RESID 35 (I): HA 3.797 3.797 3.953 -0.156 RESID 35 (I): CA 65.632 65.632 63.816 1.816 RESID 35 (I): CB 37.845 37.845 37.969 -0.124 RESID 35 (I): H 7.478 7.478 7.630 -0.152 RESID 36 (L): N 119.361 119.361 120.978 -1.617 RESID 36 (L): HA 3.870 3.870 3.941 -0.071 RESID 36 (L): CA 57.867 57.867 58.301 -0.434 RESID 36 (L): CB 42.058 42.058 41.507 0.551 RESID 36 (L): H 8.726 8.726 8.667 0.059 RESID 37 (H): N 116.547 116.547 118.524 -1.977 RESID 37 (H): HA 4.112 4.112 4.281 -0.169 RESID 37 (H): CA 57.307 57.307 60.151 -2.844 RESID 37 (H): CB 30.893 30.893 30.012 0.881 RESID 37 (H): H 9.111 9.111 8.595 0.516 RESID 38 (L): N 117.109 117.109 120.240 -3.131 RESID 38 (L): HA 3.013 3.013 4.271 -1.258 RESID 38 (L): CA 58.434 58.434 58.448 -0.014 RESID 38 (L): CB 37.761 37.761 42.029 -4.268 RESID 38 (L): H 6.860 6.860 7.827 -0.967 RESID 39 (I): N 117.022 117.022 119.914 -2.892 RESID 39 (I): HA 3.382 3.382 3.715 -0.333 RESID 39 (I): CA 65.812 65.812 65.504 0.308 RESID 39 (I): CB 37.562 37.562 37.760 -0.198 RESID 39 (I): H 7.626 7.626 7.743 -0.117 RESID 40 (L): N 116.396 116.396 119.585 -3.189 RESID 40 (L): HA 4.012 4.012 4.099 -0.087 RESID 40 (L): CA 58.032 58.032 58.069 -0.037 RESID 40 (L): CB 41.947 41.947 40.925 1.022 RESID 40 (L): H 8.827 8.827 7.697 1.130 RESID 41 (W): N 119.815 119.815 121.504 -1.689 RESID 41 (W): HA 4.343 4.343 4.357 -0.014 RESID 41 (W): CA 62.301 62.301 61.697 0.604 RESID 41 (W): CB 27.395 27.395 29.653 -2.258 RESID 41 (W): H 8.229 8.229 8.707 -0.478 RESID 42 (I): N 118.537 118.537 120.009 -1.472 RESID 42 (I): HA 3.051 3.051 3.166 -0.115 RESID 42 (I): CA 65.166 65.166 64.855 0.312 RESID 42 (I): CB 37.696 37.696 38.159 -0.463 RESID 42 (I): H 8.432 8.432 8.760 -0.328 RESID 43 (L): N 118.124 118.124 119.382 -1.258 RESID 43 (L): HA 4.005 4.005 3.855 0.150 RESID 43 (L): CA 58.472 58.472 57.921 0.551 RESID 43 (L): CB 41.942 41.942 41.575 0.367 RESID 43 (L): H 8.149 8.149 7.640 0.509 RESID 44 (D): N 119.401 119.401 119.164 0.237 RESID 44 (D): HA 4.580 4.580 4.490 0.090 RESID 44 (D): CA 58.165 58.165 57.350 0.815 RESID 44 (D): CB 43.647 43.647 40.647 3.000 RESID 44 (D): H 8.572 8.572 8.171 0.401 RESID 45 (R): N 115.835 115.835 119.077 -3.242 RESID 45 (R): HA 3.954 3.954 4.145 -0.191 RESID 45 (R): CA 56.437 56.437 58.818 -2.381 RESID 45 (R): CB 29.411 29.411 29.769 -0.358 RESID 45 (R): H 7.962 7.962 7.226 0.736 RESID 46 (L): N 114.591 114.591 117.760 -3.169 RESID 46 (L): HA 3.952 3.952 3.902 0.050 RESID 46 (L): CA 56.521 56.521 57.322 -0.800 RESID 46 (L): CB 43.024 43.024 41.715 1.310 RESID 46 (L): H 8.047 8.047 7.462 0.585 RESID 47 (F): N 112.891 112.891 116.356 -3.465 RESID 47 (F): HA 4.618 4.618 3.900 0.718 RESID 47 (F): CA 59.065 59.065 61.494 -2.429 RESID 47 (F): CB 41.119 41.119 39.526 1.593 RESID 47 (F): H 8.030 8.030 7.347 0.683 RESID 48 (F): N 118.885 118.885 113.998 4.887 RESID 48 (F): HA 4.893 4.893 4.813 0.080 RESID 48 (F): CA 57.576 57.576 56.851 0.725 RESID 48 (F): CB 39.388 39.388 43.199 -3.811 RESID 48 (F): H 8.300 8.300 8.310 -0.010 N HA C CA CB H RESID 21 (D): 4.410 0.095 ----- 0.228 2.030 0.002 RESID 22 (S): 0.282 0.151 ----- -1.685 0.114 0.520 RESID 23 (S): 2.058 -0.187 ----- 0.506 -0.816 0.606 RESID 24 (D): 1.213 -0.141 ----- 1.248 1.508 -0.550 RESID 25 (P): ----- -0.315 ----- 1.565 0.056 ----- RESID 26 (L): -3.009 0.060 ----- -0.568 -0.171 -0.794 RESID 27 (V): 0.263 -0.213 ----- -0.527 -5.982 -0.251 RESID 28 (V): -1.493 -0.077 ----- 0.365 0.555 0.405 RESID 29 (A): -3.761 -0.121 ----- 0.245 0.633 -0.027 RESID 30 (A): -2.515 -0.100 ----- 0.395 0.889 0.008 RESID 31 (N): -1.119 -0.002 ----- -0.407 -1.225 0.584 RESID 32 (I): -2.416 -0.148 ----- 0.273 -0.156 0.530 RESID 33 (I): 0.045 -0.146 ----- -0.495 -1.366 0.940 RESID 34 (G): -0.047 ----- ----- -0.805 ----- ----- RESID 35 (I): -1.313 -0.156 ----- 1.816 -0.124 -0.152 RESID 36 (L): -1.617 -0.071 ----- -0.434 0.551 0.059 RESID 37 (H): -1.977 -0.169 ----- -2.844 0.881 0.516 RESID 38 (L): -3.131 -1.258 ----- -0.014 -4.268 -0.967 RESID 39 (I): -2.892 -0.333 ----- 0.308 -0.198 -0.117 RESID 40 (L): -3.189 -0.087 ----- -0.037 1.022 1.130 RESID 41 (W): -1.689 -0.014 ----- 0.604 -2.258 -0.478 RESID 42 (I): -1.472 -0.115 ----- 0.312 -0.463 -0.328 RESID 43 (L): -1.258 0.150 ----- 0.551 0.367 0.509 RESID 44 (D): 0.237 0.090 ----- 0.815 3.000 0.401 RESID 45 (R): -3.242 -0.191 ----- -2.381 -0.358 0.736 RESID 46 (L): -3.169 0.050 ----- -0.800 1.310 0.585 RESID 47 (F): -3.465 0.718 ----- -2.429 1.593 0.683 RESID 48 (F): 4.887 0.080 ----- 0.725 -3.811 -0.010 DATA CS_STAT_INFO N RMS: 2.424 ppm Count: 28 Average Difference: 1.079 +/- 2.210 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 30 Average Difference: 0.061 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.105 ppm Count: 29 Average Difference: 0.140 +/- 1.116 ppm DATA CS_STAT_INFO CB RMS: 1.908 ppm Count: 28 Average Difference: 0.217 +/- 1.930 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 27 Average Difference: -0.153 +/- 0.535 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 120.280 0.017 RESID 20 (N): HA 4.861 4.861 4.907 -0.046 RESID 20 (N): CA 53.430 53.430 54.482 -1.052 RESID 20 (N): CB 38.831 38.831 38.087 0.744 RESID 20 (N): H 8.313 8.313 8.604 -0.291 RESID 21 (D): N 120.233 120.233 118.387 1.846 RESID 21 (D): HA 4.756 4.756 4.447 0.309 RESID 21 (D): CA 54.305 54.305 56.505 -2.200 RESID 21 (D): CB 41.911 41.911 40.857 1.054 RESID 21 (D): H 8.280 8.280 8.386 -0.106 RESID 22 (S): N 115.690 115.690 114.995 0.695 RESID 22 (S): HA 4.410 4.410 4.311 0.099 RESID 22 (S): CA 58.393 58.393 60.078 -1.685 RESID 22 (S): CB 63.850 63.850 63.800 0.050 RESID 22 (S): H 8.347 8.347 7.771 0.576 RESID 23 (S): N 115.951 115.951 115.944 0.007 RESID 23 (S): HA 4.330 4.330 4.619 -0.289 RESID 23 (S): CA 58.355 58.355 57.730 0.625 RESID 23 (S): CB 63.851 63.851 64.554 -0.703 RESID 23 (S): H 8.235 8.235 7.458 0.777 RESID 24 (D): N 124.731 124.731 126.781 -2.050 RESID 24 (D): HA 4.827 4.827 4.940 -0.113 RESID 24 (D): CA 52.224 52.224 51.898 0.326 RESID 24 (D): CB 43.514 43.514 40.617 2.897 RESID 24 (D): H 7.963 7.963 8.566 -0.603 RESID 25 (P): HA 4.129 4.129 4.340 -0.211 RESID 25 (P): CA 65.502 65.502 64.687 0.815 RESID 25 (P): CB 32.478 32.478 31.967 0.511 RESID 26 (L): N 116.951 116.951 118.726 -1.775 RESID 26 (L): HA 4.054 4.054 4.056 -0.002 RESID 26 (L): CA 57.440 57.440 57.768 -0.328 RESID 26 (L): CB 41.242 41.242 41.466 -0.224 RESID 26 (L): H 8.240 8.240 8.106 0.134 RESID 27 (V): N 118.624 118.624 118.653 -0.029 RESID 27 (V): HA 3.447 3.447 3.655 -0.208 RESID 27 (V): CA 65.752 65.752 66.305 -0.553 RESID 27 (V): CB 25.152 25.152 30.958 -5.806 RESID 27 (V): H 7.218 7.218 7.418 -0.200 RESID 28 (V): N 118.219 118.219 120.248 -2.029 RESID 28 (V): HA 3.501 3.501 3.629 -0.128 RESID 28 (V): CA 66.968 66.968 66.635 0.333 RESID 28 (V): CB 31.948 31.948 30.803 1.145 RESID 28 (V): H 7.866 7.866 7.483 0.383 RESID 29 (A): N 117.871 117.871 121.690 -3.819 RESID 29 (A): HA 3.859 3.859 3.980 -0.121 RESID 29 (A): CA 55.486 55.486 55.311 0.175 RESID 29 (A): CB 18.727 18.727 17.962 0.765 RESID 29 (A): H 8.348 8.348 8.308 0.040 RESID 30 (A): N 118.323 118.323 121.364 -3.041 RESID 30 (A): HA 3.820 3.820 3.915 -0.095 RESID 30 (A): CA 55.509 55.509 55.250 0.259 RESID 30 (A): CB 18.958 18.958 18.102 0.856 RESID 30 (A): H 8.452 8.452 8.459 -0.007 RESID 31 (N): N 116.443 116.443 117.670 -1.227 RESID 31 (N): HA 4.470 4.470 4.476 -0.006 RESID 31 (N): CA 55.964 55.964 56.466 -0.502 RESID 31 (N): CB 37.441 37.441 38.821 -1.380 RESID 31 (N): H 8.226 8.226 7.915 0.311 RESID 32 (I): N 118.219 118.219 121.089 -2.870 RESID 32 (I): HA 3.557 3.557 3.697 -0.140 RESID 32 (I): CA 65.529 65.529 65.460 0.069 RESID 32 (I): CB 37.736 37.736 38.032 -0.296 RESID 32 (I): H 8.055 8.055 8.144 -0.089 RESID 33 (I): N 120.114 120.114 119.918 0.196 RESID 33 (I): HA 3.590 3.590 3.677 -0.087 RESID 33 (I): CA 65.111 65.111 65.631 -0.520 RESID 33 (I): CB 35.842 35.842 37.520 -1.678 RESID 33 (I): H 8.753 8.753 8.591 0.162 RESID 34 (G): N 108.895 108.895 108.454 0.441 RESID 34 (G): CA 46.649 46.649 47.227 -0.579 RESID 35 (I): N 121.351 121.351 122.938 -1.587 RESID 35 (I): HA 3.797 3.797 3.726 0.071 RESID 35 (I): CA 65.632 65.632 64.725 0.907 RESID 35 (I): CB 37.845 37.845 38.116 -0.271 RESID 35 (I): H 7.478 7.478 8.178 -0.700 RESID 36 (L): N 119.361 119.361 120.666 -1.305 RESID 36 (L): HA 3.870 3.870 3.922 -0.052 RESID 36 (L): CA 57.867 57.867 57.877 -0.010 RESID 36 (L): CB 42.058 42.058 41.402 0.656 RESID 36 (L): H 8.726 8.726 8.226 0.500 RESID 37 (H): N 116.547 116.547 118.710 -2.163 RESID 37 (H): HA 4.112 4.112 4.241 -0.129 RESID 37 (H): CA 57.307 57.307 60.072 -2.765 RESID 37 (H): CB 30.893 30.893 29.942 0.951 RESID 37 (H): H 9.111 9.111 8.039 1.072 RESID 38 (L): N 117.109 117.109 120.179 -3.070 RESID 38 (L): HA 3.013 3.013 4.222 -1.209 RESID 38 (L): CA 58.434 58.434 58.514 -0.080 RESID 38 (L): CB 37.761 37.761 42.000 -4.239 RESID 38 (L): H 6.860 6.860 7.723 -0.863 RESID 39 (I): N 117.022 117.022 119.739 -2.717 RESID 39 (I): HA 3.382 3.382 3.672 -0.290 RESID 39 (I): CA 65.812 65.812 65.433 0.379 RESID 39 (I): CB 37.562 37.562 37.662 -0.100 RESID 39 (I): H 7.626 7.626 7.479 0.147 RESID 40 (L): N 116.396 116.396 119.847 -3.451 RESID 40 (L): HA 4.012 4.012 4.062 -0.050 RESID 40 (L): CA 58.032 58.032 57.636 0.396 RESID 40 (L): CB 41.947 41.947 40.757 1.190 RESID 40 (L): H 8.827 8.827 7.654 1.173 RESID 41 (W): N 119.815 119.815 121.846 -2.031 RESID 41 (W): HA 4.343 4.343 4.513 -0.170 RESID 41 (W): CA 62.301 62.301 61.425 0.876 RESID 41 (W): CB 27.395 27.395 29.529 -2.134 RESID 41 (W): H 8.229 8.229 8.665 -0.436 RESID 42 (I): N 118.537 118.537 119.635 -1.098 RESID 42 (I): HA 3.051 3.051 3.256 -0.205 RESID 42 (I): CA 65.166 65.166 65.592 -0.426 RESID 42 (I): CB 37.696 37.696 38.019 -0.323 RESID 42 (I): H 8.432 8.432 8.846 -0.414 RESID 43 (L): N 118.124 118.124 120.179 -2.055 RESID 43 (L): HA 4.005 4.005 3.910 0.095 RESID 43 (L): CA 58.472 58.472 58.235 0.237 RESID 43 (L): CB 41.942 41.942 41.300 0.642 RESID 43 (L): H 8.149 8.149 7.632 0.517 RESID 44 (D): N 119.401 119.401 118.963 0.438 RESID 44 (D): HA 4.580 4.580 4.277 0.303 RESID 44 (D): CA 58.165 58.165 57.428 0.737 RESID 44 (D): CB 43.647 43.647 39.991 3.656 RESID 44 (D): H 8.572 8.572 8.229 0.343 RESID 45 (R): N 115.835 115.835 119.586 -3.751 RESID 45 (R): HA 3.954 3.954 3.917 0.037 RESID 45 (R): CA 56.437 56.437 58.740 -2.303 RESID 45 (R): CB 29.411 29.411 29.904 -0.493 RESID 45 (R): H 7.962 7.962 7.224 0.738 RESID 46 (L): N 114.591 114.591 119.747 -5.156 RESID 46 (L): HA 3.952 3.952 3.504 0.448 RESID 46 (L): CA 56.521 56.521 57.664 -1.143 RESID 46 (L): CB 43.024 43.024 41.859 1.165 RESID 46 (L): H 8.047 8.047 7.460 0.587 RESID 47 (F): N 112.891 112.891 115.829 -2.938 RESID 47 (F): HA 4.618 4.618 4.406 0.212 RESID 47 (F): CA 59.065 59.065 56.717 2.348 RESID 47 (F): CB 41.119 41.119 37.751 3.368 RESID 47 (F): H 8.030 8.030 8.187 -0.157 RESID 48 (F): N 118.885 118.885 120.068 -1.183 RESID 48 (F): HA 4.893 4.893 4.545 0.348 RESID 48 (F): CA 57.576 57.576 56.393 1.183 RESID 48 (F): CB 39.388 39.388 37.192 2.196 RESID 48 (F): H 8.300 8.300 6.475 1.825 N HA C CA CB H RESID 21 (D): 1.846 0.309 ----- -2.200 1.054 -0.106 RESID 22 (S): 0.695 0.099 ----- -1.685 0.050 0.576 RESID 23 (S): 0.007 -0.289 ----- 0.625 -0.703 0.777 RESID 24 (D): -2.050 -0.113 ----- 0.326 2.897 -0.603 RESID 25 (P): ----- -0.211 ----- 0.815 0.511 ----- RESID 26 (L): -1.775 -0.002 ----- -0.328 -0.224 0.134 RESID 27 (V): -0.029 -0.208 ----- -0.553 -5.806 -0.200 RESID 28 (V): -2.029 -0.128 ----- 0.333 1.145 0.383 RESID 29 (A): -3.819 -0.121 ----- 0.175 0.765 0.040 RESID 30 (A): -3.041 -0.095 ----- 0.259 0.856 -0.007 RESID 31 (N): -1.227 -0.006 ----- -0.502 -1.380 0.311 RESID 32 (I): -2.870 -0.140 ----- 0.069 -0.296 -0.089 RESID 33 (I): 0.196 -0.087 ----- -0.520 -1.678 0.162 RESID 34 (G): 0.441 ----- ----- -0.579 ----- ----- RESID 35 (I): -1.587 0.071 ----- 0.907 -0.271 -0.700 RESID 36 (L): -1.305 -0.052 ----- -0.010 0.656 0.500 RESID 37 (H): -2.163 -0.129 ----- -2.765 0.951 1.072 RESID 38 (L): -3.070 -1.209 ----- -0.080 -4.239 -0.863 RESID 39 (I): -2.717 -0.290 ----- 0.379 -0.100 0.147 RESID 40 (L): -3.451 -0.050 ----- 0.396 1.190 1.173 RESID 41 (W): -2.031 -0.170 ----- 0.876 -2.134 -0.436 RESID 42 (I): -1.098 -0.205 ----- -0.426 -0.323 -0.414 RESID 43 (L): -2.055 0.095 ----- 0.237 0.642 0.517 RESID 44 (D): 0.438 0.303 ----- 0.737 3.656 0.343 RESID 45 (R): -3.751 0.037 ----- -2.303 -0.493 0.738 RESID 46 (L): -5.156 0.448 ----- -1.143 1.165 0.587 RESID 47 (F): -2.938 0.212 ----- 2.348 3.368 -0.157 RESID 48 (F): -1.183 0.348 ----- 1.183 2.196 1.825 DATA CS_STAT_INFO N RMS: 2.293 ppm Count: 28 Average Difference: 1.632 +/- 1.640 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 30 Average Difference: 0.043 +/- 0.297 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.103 ppm Count: 29 Average Difference: 0.155 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.973 ppm Count: 28 Average Difference: -0.150 +/- 2.004 ppm DATA CS_STAT_INFO HN RMS: 0.631 ppm Count: 27 Average Difference: -0.201 +/- 0.610 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 118.744 1.553 RESID 20 (N): HA 4.861 4.861 4.432 0.429 RESID 20 (N): CA 53.430 53.430 53.119 0.311 RESID 20 (N): CB 38.831 38.831 38.373 0.458 RESID 20 (N): H 8.313 8.313 8.603 -0.290 RESID 21 (D): N 120.233 120.233 118.665 1.568 RESID 21 (D): HA 4.756 4.756 4.382 0.374 RESID 21 (D): CA 54.305 54.305 55.871 -1.566 RESID 21 (D): CB 41.911 41.911 41.040 0.871 RESID 21 (D): H 8.280 8.280 8.373 -0.093 RESID 22 (S): N 115.690 115.690 113.322 2.368 RESID 22 (S): HA 4.410 4.410 4.313 0.097 RESID 22 (S): CA 58.393 58.393 59.567 -1.174 RESID 22 (S): CB 63.850 63.850 63.252 0.598 RESID 22 (S): H 8.347 8.347 8.060 0.287 RESID 23 (S): N 115.951 115.951 116.315 -0.364 RESID 23 (S): HA 4.330 4.330 4.539 -0.209 RESID 23 (S): CA 58.355 58.355 57.077 1.278 RESID 23 (S): CB 63.851 63.851 63.458 0.393 RESID 23 (S): H 8.235 8.235 7.740 0.495 RESID 24 (D): N 124.731 124.731 128.253 -3.522 RESID 24 (D): HA 4.827 4.827 4.742 0.085 RESID 24 (D): CA 52.224 52.224 53.290 -1.066 RESID 24 (D): CB 43.514 43.514 42.219 1.294 RESID 24 (D): H 7.963 7.963 8.590 -0.627 RESID 25 (P): HA 4.129 4.129 4.373 -0.244 RESID 25 (P): CA 65.502 65.502 64.596 0.906 RESID 25 (P): CB 32.478 32.478 32.244 0.234 RESID 26 (L): N 116.951 116.951 121.033 -4.082 RESID 26 (L): HA 4.054 4.054 4.061 -0.007 RESID 26 (L): CA 57.440 57.440 58.465 -1.025 RESID 26 (L): CB 41.242 41.242 41.782 -0.540 RESID 26 (L): H 8.240 8.240 9.150 -0.910 RESID 27 (V): N 118.624 118.624 117.521 1.103 RESID 27 (V): HA 3.447 3.447 3.631 -0.184 RESID 27 (V): CA 65.752 65.752 66.319 -0.567 RESID 27 (V): CB 25.152 25.152 31.130 -5.978 RESID 27 (V): H 7.218 7.218 7.468 -0.250 RESID 28 (V): N 118.219 118.219 119.930 -1.711 RESID 28 (V): HA 3.501 3.501 3.573 -0.072 RESID 28 (V): CA 66.968 66.968 66.865 0.103 RESID 28 (V): CB 31.948 31.948 31.367 0.581 RESID 28 (V): H 7.866 7.866 7.318 0.548 RESID 29 (A): N 117.871 117.871 121.487 -3.616 RESID 29 (A): HA 3.859 3.859 4.000 -0.141 RESID 29 (A): CA 55.486 55.486 55.217 0.269 RESID 29 (A): CB 18.727 18.727 17.988 0.739 RESID 29 (A): H 8.348 8.348 8.503 -0.155 RESID 30 (A): N 118.323 118.323 121.648 -3.325 RESID 30 (A): HA 3.820 3.820 3.913 -0.093 RESID 30 (A): CA 55.509 55.509 55.407 0.101 RESID 30 (A): CB 18.958 18.958 18.172 0.785 RESID 30 (A): H 8.452 8.452 8.365 0.087 RESID 31 (N): N 116.443 116.443 117.339 -0.896 RESID 31 (N): HA 4.470 4.470 4.475 -0.005 RESID 31 (N): CA 55.964 55.964 55.833 0.131 RESID 31 (N): CB 37.441 37.441 38.195 -0.754 RESID 31 (N): H 8.226 8.226 7.798 0.428 RESID 32 (I): N 118.219 118.219 121.394 -3.175 RESID 32 (I): HA 3.557 3.557 3.695 -0.138 RESID 32 (I): CA 65.529 65.529 65.652 -0.123 RESID 32 (I): CB 37.736 37.736 37.933 -0.197 RESID 32 (I): H 8.055 8.055 7.818 0.237 RESID 33 (I): N 120.114 120.114 119.996 0.118 RESID 33 (I): HA 3.590 3.590 3.671 -0.081 RESID 33 (I): CA 65.111 65.111 65.667 -0.556 RESID 33 (I): CB 35.842 35.842 37.526 -1.684 RESID 33 (I): H 8.753 8.753 8.733 0.020 RESID 34 (G): N 108.895 108.895 108.361 0.534 RESID 34 (G): CA 46.649 46.649 47.253 -0.604 RESID 35 (I): N 121.351 121.351 122.904 -1.553 RESID 35 (I): HA 3.797 3.797 3.738 0.059 RESID 35 (I): CA 65.632 65.632 64.725 0.907 RESID 35 (I): CB 37.845 37.845 38.113 -0.268 RESID 35 (I): H 7.478 7.478 7.898 -0.420 RESID 36 (L): N 119.361 119.361 120.692 -1.331 RESID 36 (L): HA 3.870 3.870 3.942 -0.072 RESID 36 (L): CA 57.867 57.867 57.860 0.007 RESID 36 (L): CB 42.058 42.058 41.474 0.584 RESID 36 (L): H 8.726 8.726 8.210 0.516 RESID 37 (H): N 116.547 116.547 118.876 -2.329 RESID 37 (H): HA 4.112 4.112 4.249 -0.137 RESID 37 (H): CA 57.307 57.307 60.255 -2.948 RESID 37 (H): CB 30.893 30.893 29.943 0.950 RESID 37 (H): H 9.111 9.111 8.118 0.993 RESID 38 (L): N 117.109 117.109 120.101 -2.992 RESID 38 (L): HA 3.013 3.013 4.256 -1.243 RESID 38 (L): CA 58.434 58.434 58.556 -0.122 RESID 38 (L): CB 37.761 37.761 42.033 -4.272 RESID 38 (L): H 6.860 6.860 7.765 -0.905 RESID 39 (I): N 117.022 117.022 119.713 -2.691 RESID 39 (I): HA 3.382 3.382 3.685 -0.303 RESID 39 (I): CA 65.812 65.812 65.580 0.232 RESID 39 (I): CB 37.562 37.562 37.871 -0.309 RESID 39 (I): H 7.626 7.626 7.510 0.116 RESID 40 (L): N 116.396 116.396 119.767 -3.371 RESID 40 (L): HA 4.012 4.012 4.039 -0.027 RESID 40 (L): CA 58.032 58.032 57.914 0.118 RESID 40 (L): CB 41.947 41.947 41.534 0.413 RESID 40 (L): H 8.827 8.827 7.762 1.065 RESID 41 (W): N 119.815 119.815 121.562 -1.747 RESID 41 (W): HA 4.343 4.343 4.393 -0.050 RESID 41 (W): CA 62.301 62.301 61.267 1.034 RESID 41 (W): CB 27.395 27.395 29.879 -2.484 RESID 41 (W): H 8.229 8.229 8.706 -0.477 RESID 42 (I): N 118.537 118.537 119.963 -1.426 RESID 42 (I): HA 3.051 3.051 3.215 -0.164 RESID 42 (I): CA 65.166 65.166 64.353 0.813 RESID 42 (I): CB 37.696 37.696 38.087 -0.391 RESID 42 (I): H 8.432 8.432 8.810 -0.378 RESID 43 (L): N 118.124 118.124 120.592 -2.468 RESID 43 (L): HA 4.005 4.005 3.931 0.074 RESID 43 (L): CA 58.472 58.472 58.024 0.448 RESID 43 (L): CB 41.942 41.942 41.465 0.477 RESID 43 (L): H 8.149 8.149 7.688 0.461 RESID 44 (D): N 119.401 119.401 119.018 0.383 RESID 44 (D): HA 4.580 4.580 4.458 0.122 RESID 44 (D): CA 58.165 58.165 57.455 0.710 RESID 44 (D): CB 43.647 43.647 40.207 3.440 RESID 44 (D): H 8.572 8.572 7.910 0.662 RESID 45 (R): N 115.835 115.835 119.556 -3.721 RESID 45 (R): HA 3.954 3.954 4.173 -0.219 RESID 45 (R): CA 56.437 56.437 58.131 -1.694 RESID 45 (R): CB 29.411 29.411 29.683 -0.272 RESID 45 (R): H 7.962 7.962 7.411 0.551 RESID 46 (L): N 114.591 114.591 119.136 -4.545 RESID 46 (L): HA 3.952 3.952 3.908 0.044 RESID 46 (L): CA 56.521 56.521 57.289 -0.768 RESID 46 (L): CB 43.024 43.024 41.613 1.411 RESID 46 (L): H 8.047 8.047 7.216 0.831 RESID 47 (F): N 112.891 112.891 115.682 -2.791 RESID 47 (F): HA 4.618 4.618 4.104 0.514 RESID 47 (F): CA 59.065 59.065 61.407 -2.342 RESID 47 (F): CB 41.119 41.119 39.437 1.682 RESID 47 (F): H 8.030 8.030 7.444 0.586 RESID 48 (F): N 118.885 118.885 117.813 1.072 RESID 48 (F): HA 4.893 4.893 4.711 0.182 RESID 48 (F): CA 57.576 57.576 57.116 0.460 RESID 48 (F): CB 39.388 39.388 40.170 -0.782 RESID 48 (F): H 8.300 8.300 7.698 0.602 N HA C CA CB H RESID 21 (D): 1.568 0.374 ----- -1.566 0.871 -0.093 RESID 22 (S): 2.368 0.097 ----- -1.174 0.598 0.287 RESID 23 (S): -0.364 -0.209 ----- 1.278 0.393 0.495 RESID 24 (D): -3.522 0.085 ----- -1.066 1.294 -0.627 RESID 25 (P): ----- -0.244 ----- 0.906 0.234 ----- RESID 26 (L): -4.082 -0.007 ----- -1.025 -0.540 -0.910 RESID 27 (V): 1.103 -0.184 ----- -0.567 -5.978 -0.250 RESID 28 (V): -1.711 -0.072 ----- 0.103 0.581 0.548 RESID 29 (A): -3.616 -0.141 ----- 0.269 0.739 -0.155 RESID 30 (A): -3.325 -0.093 ----- 0.101 0.785 0.087 RESID 31 (N): -0.896 -0.005 ----- 0.131 -0.754 0.428 RESID 32 (I): -3.175 -0.138 ----- -0.123 -0.197 0.237 RESID 33 (I): 0.118 -0.081 ----- -0.556 -1.684 0.020 RESID 34 (G): 0.534 ----- ----- -0.604 ----- ----- RESID 35 (I): -1.553 0.059 ----- 0.907 -0.268 -0.420 RESID 36 (L): -1.331 -0.072 ----- 0.007 0.584 0.516 RESID 37 (H): -2.329 -0.137 ----- -2.948 0.950 0.993 RESID 38 (L): -2.992 -1.243 ----- -0.122 -4.272 -0.905 RESID 39 (I): -2.691 -0.303 ----- 0.232 -0.309 0.116 RESID 40 (L): -3.371 -0.027 ----- 0.118 0.413 1.065 RESID 41 (W): -1.747 -0.050 ----- 1.034 -2.484 -0.477 RESID 42 (I): -1.426 -0.164 ----- 0.813 -0.391 -0.378 RESID 43 (L): -2.468 0.074 ----- 0.448 0.477 0.461 RESID 44 (D): 0.383 0.122 ----- 0.710 3.440 0.662 RESID 45 (R): -3.721 -0.219 ----- -1.694 -0.272 0.551 RESID 46 (L): -4.545 0.044 ----- -0.768 1.411 0.831 RESID 47 (F): -2.791 0.514 ----- -2.342 1.682 0.586 RESID 48 (F): 1.072 0.182 ----- 0.460 -0.782 0.602 DATA CS_STAT_INFO N RMS: 2.472 ppm Count: 28 Average Difference: 1.534 +/- 1.974 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 30 Average Difference: 0.035 +/- 0.305 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.032 ppm Count: 29 Average Difference: 0.232 +/- 1.023 ppm DATA CS_STAT_INFO CB RMS: 1.772 ppm Count: 28 Average Difference: 0.108 +/- 1.801 ppm DATA CS_STAT_INFO HN RMS: 0.557 ppm Count: 27 Average Difference: -0.147 +/- 0.548 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 120.083 0.214 RESID 20 (N): HA 4.861 4.861 4.852 0.009 RESID 20 (N): CA 53.430 53.430 53.294 0.136 RESID 20 (N): CB 38.831 38.831 38.643 0.188 RESID 20 (N): H 8.313 8.313 8.636 -0.323 RESID 21 (D): N 120.233 120.233 118.046 2.187 RESID 21 (D): HA 4.756 4.756 4.583 0.173 RESID 21 (D): CA 54.305 54.305 54.573 -0.268 RESID 21 (D): CB 41.911 41.911 39.893 2.018 RESID 21 (D): H 8.280 8.280 8.469 -0.189 RESID 22 (S): N 115.690 115.690 116.402 -0.712 RESID 22 (S): HA 4.410 4.410 4.279 0.131 RESID 22 (S): CA 58.393 58.393 59.874 -1.481 RESID 22 (S): CB 63.850 63.850 63.510 0.340 RESID 22 (S): H 8.347 8.347 7.847 0.500 RESID 23 (S): N 115.951 115.951 117.071 -1.120 RESID 23 (S): HA 4.330 4.330 4.546 -0.216 RESID 23 (S): CA 58.355 58.355 58.126 0.229 RESID 23 (S): CB 63.851 63.851 65.993 -2.142 RESID 23 (S): H 8.235 8.235 7.489 0.746 RESID 24 (D): N 124.731 124.731 126.073 -1.342 RESID 24 (D): HA 4.827 4.827 4.670 0.157 RESID 24 (D): CA 52.224 52.224 53.745 -1.521 RESID 24 (D): CB 43.514 43.514 40.834 2.679 RESID 24 (D): H 7.963 7.963 8.469 -0.506 RESID 25 (P): HA 4.129 4.129 4.164 -0.035 RESID 25 (P): CA 65.502 65.502 66.005 -0.504 RESID 25 (P): CB 32.478 32.478 31.882 0.596 RESID 26 (L): N 116.951 116.951 117.388 -0.437 RESID 26 (L): HA 4.054 4.054 4.111 -0.057 RESID 26 (L): CA 57.440 57.440 58.189 -0.749 RESID 26 (L): CB 41.242 41.242 41.112 0.130 RESID 26 (L): H 8.240 8.240 8.210 0.030 RESID 27 (V): N 118.624 118.624 118.117 0.507 RESID 27 (V): HA 3.447 3.447 3.648 -0.201 RESID 27 (V): CA 65.752 65.752 66.074 -0.322 RESID 27 (V): CB 25.152 25.152 31.170 -6.018 RESID 27 (V): H 7.218 7.218 7.244 -0.026 RESID 28 (V): N 118.219 118.219 120.309 -2.090 RESID 28 (V): HA 3.501 3.501 3.626 -0.125 RESID 28 (V): CA 66.968 66.968 66.552 0.416 RESID 28 (V): CB 31.948 31.948 30.873 1.075 RESID 28 (V): H 7.866 7.866 8.339 -0.473 RESID 29 (A): N 117.871 117.871 121.429 -3.558 RESID 29 (A): HA 3.859 3.859 3.963 -0.104 RESID 29 (A): CA 55.486 55.486 55.245 0.241 RESID 29 (A): CB 18.727 18.727 17.991 0.736 RESID 29 (A): H 8.348 8.348 8.399 -0.051 RESID 30 (A): N 118.323 118.323 120.473 -2.150 RESID 30 (A): HA 3.820 3.820 3.920 -0.100 RESID 30 (A): CA 55.509 55.509 55.529 -0.020 RESID 30 (A): CB 18.958 18.958 18.049 0.909 RESID 30 (A): H 8.452 8.452 8.185 0.267 RESID 31 (N): N 116.443 116.443 117.094 -0.651 RESID 31 (N): HA 4.470 4.470 4.497 -0.027 RESID 31 (N): CA 55.964 55.964 55.988 -0.024 RESID 31 (N): CB 37.441 37.441 37.639 -0.198 RESID 31 (N): H 8.226 8.226 7.655 0.571 RESID 32 (I): N 118.219 118.219 121.184 -2.965 RESID 32 (I): HA 3.557 3.557 3.851 -0.294 RESID 32 (I): CA 65.529 65.529 63.784 1.745 RESID 32 (I): CB 37.736 37.736 36.982 0.754 RESID 32 (I): H 8.055 8.055 7.231 0.824 RESID 33 (I): N 120.114 120.114 120.274 -0.160 RESID 33 (I): HA 3.590 3.590 3.813 -0.223 RESID 33 (I): CA 65.111 65.111 63.885 1.226 RESID 33 (I): CB 35.842 35.842 36.158 -0.317 RESID 33 (I): H 8.753 8.753 8.615 0.138 RESID 34 (G): N 108.895 108.895 108.711 0.184 RESID 34 (G): CA 46.649 46.649 47.245 -0.596 RESID 35 (I): N 121.351 121.351 122.901 -1.550 RESID 35 (I): HA 3.797 3.797 3.745 0.052 RESID 35 (I): CA 65.632 65.632 64.735 0.897 RESID 35 (I): CB 37.845 37.845 38.152 -0.307 RESID 35 (I): H 7.478 7.478 8.176 -0.698 RESID 36 (L): N 119.361 119.361 120.706 -1.345 RESID 36 (L): HA 3.870 3.870 3.941 -0.071 RESID 36 (L): CA 57.867 57.867 57.913 -0.046 RESID 36 (L): CB 42.058 42.058 41.410 0.648 RESID 36 (L): H 8.726 8.726 8.512 0.214 RESID 37 (H): N 116.547 116.547 118.675 -2.128 RESID 37 (H): HA 4.112 4.112 4.252 -0.140 RESID 37 (H): CA 57.307 57.307 60.072 -2.765 RESID 37 (H): CB 30.893 30.893 29.943 0.950 RESID 37 (H): H 9.111 9.111 8.154 0.957 RESID 38 (L): N 117.109 117.109 120.169 -3.060 RESID 38 (L): HA 3.013 3.013 4.254 -1.241 RESID 38 (L): CA 58.434 58.434 58.556 -0.122 RESID 38 (L): CB 37.761 37.761 41.998 -4.237 RESID 38 (L): H 6.860 6.860 7.753 -0.893 RESID 39 (I): N 117.022 117.022 119.596 -2.574 RESID 39 (I): HA 3.382 3.382 3.662 -0.280 RESID 39 (I): CA 65.812 65.812 65.579 0.233 RESID 39 (I): CB 37.562 37.562 37.785 -0.223 RESID 39 (I): H 7.626 7.626 7.489 0.138 RESID 40 (L): N 116.396 116.396 119.410 -3.014 RESID 40 (L): HA 4.012 4.012 4.001 0.011 RESID 40 (L): CA 58.032 58.032 57.793 0.239 RESID 40 (L): CB 41.947 41.947 41.603 0.344 RESID 40 (L): H 8.827 8.827 7.548 1.279 RESID 41 (W): N 119.815 119.815 121.588 -1.773 RESID 41 (W): HA 4.343 4.343 4.298 0.045 RESID 41 (W): CA 62.301 62.301 61.696 0.605 RESID 41 (W): CB 27.395 27.395 29.778 -2.383 RESID 41 (W): H 8.229 8.229 8.595 -0.366 RESID 42 (I): N 118.537 118.537 119.778 -1.241 RESID 42 (I): HA 3.051 3.051 3.268 -0.217 RESID 42 (I): CA 65.166 65.166 65.175 -0.009 RESID 42 (I): CB 37.696 37.696 37.849 -0.153 RESID 42 (I): H 8.432 8.432 8.862 -0.430 RESID 43 (L): N 118.124 118.124 120.787 -2.663 RESID 43 (L): HA 4.005 4.005 3.966 0.039 RESID 43 (L): CA 58.472 58.472 58.216 0.256 RESID 43 (L): CB 41.942 41.942 41.474 0.469 RESID 43 (L): H 8.149 8.149 7.618 0.531 RESID 44 (D): N 119.401 119.401 118.816 0.585 RESID 44 (D): HA 4.580 4.580 4.424 0.156 RESID 44 (D): CA 58.165 58.165 57.166 0.999 RESID 44 (D): CB 43.647 43.647 40.741 2.906 RESID 44 (D): H 8.572 8.572 7.864 0.708 RESID 45 (R): N 115.835 115.835 119.515 -3.680 RESID 45 (R): HA 3.954 3.954 4.114 -0.160 RESID 45 (R): CA 56.437 56.437 58.640 -2.203 RESID 45 (R): CB 29.411 29.411 29.722 -0.311 RESID 45 (R): H 7.962 7.962 7.460 0.502 RESID 46 (L): N 114.591 114.591 119.630 -5.039 RESID 46 (L): HA 3.952 3.952 3.952 -0.000 RESID 46 (L): CA 56.521 56.521 57.666 -1.145 RESID 46 (L): CB 43.024 43.024 41.943 1.081 RESID 46 (L): H 8.047 8.047 7.636 0.411 RESID 47 (F): N 112.891 112.891 114.747 -1.856 RESID 47 (F): HA 4.618 4.618 4.207 0.411 RESID 47 (F): CA 59.065 59.065 60.097 -1.032 RESID 47 (F): CB 41.119 41.119 39.887 1.232 RESID 47 (F): H 8.030 8.030 7.692 0.338 RESID 48 (F): N 118.885 118.885 118.337 0.548 RESID 48 (F): HA 4.893 4.893 4.683 0.210 RESID 48 (F): CA 57.576 57.576 56.901 0.675 RESID 48 (F): CB 39.388 39.388 40.973 -1.585 RESID 48 (F): H 8.300 8.300 7.549 0.751 N HA C CA CB H RESID 21 (D): 2.187 0.173 ----- -0.268 2.018 -0.189 RESID 22 (S): -0.712 0.131 ----- -1.481 0.340 0.500 RESID 23 (S): -1.120 -0.216 ----- 0.229 -2.142 0.746 RESID 24 (D): -1.342 0.157 ----- -1.521 2.679 -0.506 RESID 25 (P): ----- -0.035 ----- -0.504 0.596 ----- RESID 26 (L): -0.437 -0.057 ----- -0.749 0.130 0.030 RESID 27 (V): 0.507 -0.201 ----- -0.322 -6.018 -0.026 RESID 28 (V): -2.090 -0.125 ----- 0.416 1.075 -0.473 RESID 29 (A): -3.558 -0.104 ----- 0.241 0.736 -0.051 RESID 30 (A): -2.150 -0.100 ----- -0.020 0.909 0.267 RESID 31 (N): -0.651 -0.027 ----- -0.024 -0.198 0.571 RESID 32 (I): -2.965 -0.294 ----- 1.745 0.754 0.824 RESID 33 (I): -0.160 -0.223 ----- 1.226 -0.317 0.138 RESID 34 (G): 0.184 ----- ----- -0.596 ----- ----- RESID 35 (I): -1.550 0.052 ----- 0.897 -0.307 -0.698 RESID 36 (L): -1.345 -0.071 ----- -0.046 0.648 0.214 RESID 37 (H): -2.128 -0.140 ----- -2.765 0.950 0.957 RESID 38 (L): -3.060 -1.241 ----- -0.122 -4.237 -0.893 RESID 39 (I): -2.574 -0.280 ----- 0.233 -0.223 0.138 RESID 40 (L): -3.014 0.011 ----- 0.239 0.344 1.279 RESID 41 (W): -1.773 0.045 ----- 0.605 -2.383 -0.366 RESID 42 (I): -1.241 -0.217 ----- -0.009 -0.153 -0.430 RESID 43 (L): -2.663 0.039 ----- 0.256 0.469 0.531 RESID 44 (D): 0.585 0.156 ----- 0.999 2.906 0.708 RESID 45 (R): -3.680 -0.160 ----- -2.203 -0.311 0.502 RESID 46 (L): -5.039 -0.000 ----- -1.145 1.081 0.411 RESID 47 (F): -1.856 0.411 ----- -1.032 1.232 0.338 RESID 48 (F): 0.548 0.210 ----- 0.675 -1.585 0.751 DATA CS_STAT_INFO N RMS: 2.141 ppm Count: 28 Average Difference: 1.460 +/- 1.595 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 30 Average Difference: 0.060 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.989 ppm Count: 29 Average Difference: 0.169 +/- 0.992 ppm DATA CS_STAT_INFO CB RMS: 1.842 ppm Count: 28 Average Difference: 0.029 +/- 1.876 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 27 Average Difference: -0.183 +/- 0.545 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 121.527 -1.230 RESID 20 (N): HA 4.861 4.861 4.855 0.006 RESID 20 (N): CA 53.430 53.430 53.206 0.224 RESID 20 (N): CB 38.831 38.831 39.324 -0.493 RESID 20 (N): H 8.313 8.313 8.532 -0.219 RESID 21 (D): N 120.233 120.233 121.158 -0.925 RESID 21 (D): HA 4.756 4.756 4.736 0.020 RESID 21 (D): CA 54.305 54.305 54.250 0.055 RESID 21 (D): CB 41.911 41.911 40.570 1.341 RESID 21 (D): H 8.280 8.280 8.760 -0.480 RESID 22 (S): N 115.690 115.690 115.798 -0.108 RESID 22 (S): HA 4.410 4.410 4.300 0.110 RESID 22 (S): CA 58.393 58.393 60.407 -2.014 RESID 22 (S): CB 63.850 63.850 63.419 0.431 RESID 22 (S): H 8.347 8.347 8.066 0.281 RESID 23 (S): N 115.951 115.951 115.556 0.395 RESID 23 (S): HA 4.330 4.330 4.615 -0.285 RESID 23 (S): CA 58.355 58.355 57.833 0.522 RESID 23 (S): CB 63.851 63.851 64.723 -0.872 RESID 23 (S): H 8.235 8.235 7.820 0.415 RESID 24 (D): N 124.731 124.731 126.261 -1.530 RESID 24 (D): HA 4.827 4.827 4.859 -0.032 RESID 24 (D): CA 52.224 52.224 52.592 -0.368 RESID 24 (D): CB 43.514 43.514 41.720 1.794 RESID 24 (D): H 7.963 7.963 8.308 -0.345 RESID 25 (P): HA 4.129 4.129 4.166 -0.037 RESID 25 (P): CA 65.502 65.502 65.693 -0.191 RESID 25 (P): CB 32.478 32.478 31.810 0.668 RESID 26 (L): N 116.951 116.951 117.078 -0.127 RESID 26 (L): HA 4.054 4.054 4.110 -0.056 RESID 26 (L): CA 57.440 57.440 58.128 -0.688 RESID 26 (L): CB 41.242 41.242 41.292 -0.050 RESID 26 (L): H 8.240 8.240 8.111 0.129 RESID 27 (V): N 118.624 118.624 118.726 -0.102 RESID 27 (V): HA 3.447 3.447 3.637 -0.190 RESID 27 (V): CA 65.752 65.752 66.428 -0.676 RESID 27 (V): CB 25.152 25.152 31.027 -5.875 RESID 27 (V): H 7.218 7.218 7.907 -0.689 RESID 28 (V): N 118.219 118.219 117.362 0.857 RESID 28 (V): HA 3.501 3.501 3.745 -0.244 RESID 28 (V): CA 66.968 66.968 66.141 0.827 RESID 28 (V): CB 31.948 31.948 30.105 1.843 RESID 28 (V): H 7.866 7.866 7.549 0.317 RESID 29 (A): N 117.871 117.871 122.897 -5.026 RESID 29 (A): HA 3.859 3.859 3.980 -0.121 RESID 29 (A): CA 55.486 55.486 55.204 0.282 RESID 29 (A): CB 18.727 18.727 18.045 0.682 RESID 29 (A): H 8.348 8.348 8.506 -0.158 RESID 30 (A): N 118.323 118.323 121.216 -2.893 RESID 30 (A): HA 3.820 3.820 3.951 -0.131 RESID 30 (A): CA 55.509 55.509 55.312 0.196 RESID 30 (A): CB 18.958 18.958 18.229 0.729 RESID 30 (A): H 8.452 8.452 8.594 -0.142 RESID 31 (N): N 116.443 116.443 117.610 -1.167 RESID 31 (N): HA 4.470 4.470 4.470 -0.000 RESID 31 (N): CA 55.964 55.964 55.886 0.078 RESID 31 (N): CB 37.441 37.441 38.159 -0.718 RESID 31 (N): H 8.226 8.226 7.757 0.469 RESID 32 (I): N 118.219 118.219 121.265 -3.046 RESID 32 (I): HA 3.557 3.557 3.701 -0.144 RESID 32 (I): CA 65.529 65.529 65.634 -0.105 RESID 32 (I): CB 37.736 37.736 37.935 -0.199 RESID 32 (I): H 8.055 8.055 7.851 0.204 RESID 33 (I): N 120.114 120.114 119.992 0.122 RESID 33 (I): HA 3.590 3.590 3.667 -0.077 RESID 33 (I): CA 65.111 65.111 65.647 -0.536 RESID 33 (I): CB 35.842 35.842 37.523 -1.681 RESID 33 (I): H 8.753 8.753 8.612 0.141 RESID 34 (G): N 108.895 108.895 108.343 0.552 RESID 34 (G): CA 46.649 46.649 47.246 -0.597 RESID 35 (I): N 121.351 121.351 122.900 -1.549 RESID 35 (I): HA 3.797 3.797 3.732 0.065 RESID 35 (I): CA 65.632 65.632 64.712 0.920 RESID 35 (I): CB 37.845 37.845 38.112 -0.267 RESID 35 (I): H 7.478 7.478 7.917 -0.439 RESID 36 (L): N 119.361 119.361 120.670 -1.309 RESID 36 (L): HA 3.870 3.870 3.930 -0.060 RESID 36 (L): CA 57.867 57.867 57.856 0.011 RESID 36 (L): CB 42.058 42.058 41.441 0.618 RESID 36 (L): H 8.726 8.726 8.210 0.516 RESID 37 (H): N 116.547 116.547 118.833 -2.286 RESID 37 (H): HA 4.112 4.112 4.239 -0.127 RESID 37 (H): CA 57.307 57.307 60.200 -2.893 RESID 37 (H): CB 30.893 30.893 29.937 0.956 RESID 37 (H): H 9.111 9.111 8.054 1.057 RESID 38 (L): N 117.109 117.109 120.110 -3.001 RESID 38 (L): HA 3.013 3.013 4.253 -1.240 RESID 38 (L): CA 58.434 58.434 58.529 -0.095 RESID 38 (L): CB 37.761 37.761 42.021 -4.260 RESID 38 (L): H 6.860 6.860 7.739 -0.879 RESID 39 (I): N 117.022 117.022 119.698 -2.676 RESID 39 (I): HA 3.382 3.382 3.674 -0.292 RESID 39 (I): CA 65.812 65.812 65.544 0.268 RESID 39 (I): CB 37.562 37.562 37.848 -0.286 RESID 39 (I): H 7.626 7.626 7.492 0.134 RESID 40 (L): N 116.396 116.396 119.620 -3.224 RESID 40 (L): HA 4.012 4.012 3.981 0.031 RESID 40 (L): CA 58.032 58.032 57.819 0.213 RESID 40 (L): CB 41.947 41.947 41.509 0.438 RESID 40 (L): H 8.827 8.827 7.673 1.154 RESID 41 (W): N 119.815 119.815 121.508 -1.693 RESID 41 (W): HA 4.343 4.343 4.354 -0.011 RESID 41 (W): CA 62.301 62.301 61.349 0.952 RESID 41 (W): CB 27.395 27.395 29.863 -2.468 RESID 41 (W): H 8.229 8.229 8.699 -0.470 RESID 42 (I): N 118.537 118.537 120.046 -1.509 RESID 42 (I): HA 3.051 3.051 3.199 -0.148 RESID 42 (I): CA 65.166 65.166 64.481 0.685 RESID 42 (I): CB 37.696 37.696 38.065 -0.369 RESID 42 (I): H 8.432 8.432 8.873 -0.441 RESID 43 (L): N 118.124 118.124 120.873 -2.749 RESID 43 (L): HA 4.005 4.005 3.879 0.126 RESID 43 (L): CA 58.472 58.472 58.465 0.007 RESID 43 (L): CB 41.942 41.942 41.680 0.262 RESID 43 (L): H 8.149 8.149 7.590 0.559 RESID 44 (D): N 119.401 119.401 119.305 0.096 RESID 44 (D): HA 4.580 4.580 4.351 0.229 RESID 44 (D): CA 58.165 58.165 57.429 0.736 RESID 44 (D): CB 43.647 43.647 40.003 3.644 RESID 44 (D): H 8.572 8.572 7.789 0.783 RESID 45 (R): N 115.835 115.835 119.667 -3.832 RESID 45 (R): HA 3.954 3.954 4.256 -0.302 RESID 45 (R): CA 56.437 56.437 58.180 -1.743 RESID 45 (R): CB 29.411 29.411 29.709 -0.298 RESID 45 (R): H 7.962 7.962 7.309 0.653 RESID 46 (L): N 114.591 114.591 119.134 -4.543 RESID 46 (L): HA 3.952 3.952 3.976 -0.024 RESID 46 (L): CA 56.521 56.521 57.726 -1.205 RESID 46 (L): CB 43.024 43.024 42.094 0.930 RESID 46 (L): H 8.047 8.047 7.750 0.297 RESID 47 (F): N 112.891 112.891 115.646 -2.755 RESID 47 (F): HA 4.618 4.618 4.139 0.479 RESID 47 (F): CA 59.065 59.065 60.693 -1.628 RESID 47 (F): CB 41.119 41.119 39.634 1.485 RESID 47 (F): H 8.030 8.030 7.792 0.238 RESID 48 (F): N 118.885 118.885 116.863 2.022 RESID 48 (F): HA 4.893 4.893 4.737 0.156 RESID 48 (F): CA 57.576 57.576 56.686 0.890 RESID 48 (F): CB 39.388 39.388 41.806 -2.418 RESID 48 (F): H 8.300 8.300 8.410 -0.110 N HA C CA CB H RESID 21 (D): -0.925 0.020 ----- 0.055 1.341 -0.480 RESID 22 (S): -0.108 0.110 ----- -2.014 0.431 0.281 RESID 23 (S): 0.395 -0.285 ----- 0.522 -0.872 0.415 RESID 24 (D): -1.530 -0.032 ----- -0.368 1.794 -0.345 RESID 25 (P): ----- -0.037 ----- -0.191 0.668 ----- RESID 26 (L): -0.127 -0.056 ----- -0.688 -0.050 0.129 RESID 27 (V): -0.102 -0.190 ----- -0.676 -5.875 -0.689 RESID 28 (V): 0.857 -0.244 ----- 0.827 1.843 0.317 RESID 29 (A): -5.026 -0.121 ----- 0.282 0.682 -0.158 RESID 30 (A): -2.893 -0.131 ----- 0.196 0.729 -0.142 RESID 31 (N): -1.167 -0.000 ----- 0.078 -0.718 0.469 RESID 32 (I): -3.046 -0.144 ----- -0.105 -0.199 0.204 RESID 33 (I): 0.122 -0.077 ----- -0.536 -1.681 0.141 RESID 34 (G): 0.552 ----- ----- -0.597 ----- ----- RESID 35 (I): -1.549 0.065 ----- 0.920 -0.267 -0.439 RESID 36 (L): -1.309 -0.060 ----- 0.011 0.618 0.516 RESID 37 (H): -2.286 -0.127 ----- -2.893 0.956 1.057 RESID 38 (L): -3.001 -1.240 ----- -0.095 -4.260 -0.879 RESID 39 (I): -2.676 -0.292 ----- 0.268 -0.286 0.134 RESID 40 (L): -3.224 0.031 ----- 0.213 0.438 1.154 RESID 41 (W): -1.693 -0.011 ----- 0.952 -2.468 -0.470 RESID 42 (I): -1.509 -0.148 ----- 0.685 -0.369 -0.441 RESID 43 (L): -2.749 0.126 ----- 0.007 0.262 0.559 RESID 44 (D): 0.096 0.229 ----- 0.736 3.644 0.783 RESID 45 (R): -3.832 -0.302 ----- -1.743 -0.298 0.653 RESID 46 (L): -4.543 -0.024 ----- -1.205 0.930 0.297 RESID 47 (F): -2.755 0.479 ----- -1.628 1.485 0.238 RESID 48 (F): 2.022 0.156 ----- 0.890 -2.418 -0.110 DATA CS_STAT_INFO N RMS: 2.282 ppm Count: 28 Average Difference: 1.544 +/- 1.711 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 30 Average Difference: 0.065 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.949 ppm Count: 29 Average Difference: 0.203 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 1.864 ppm Count: 28 Average Difference: 0.158 +/- 1.892 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 27 Average Difference: -0.110 +/- 0.514 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 122.248 -1.951 RESID 20 (N): HA 4.861 4.861 4.514 0.347 RESID 20 (N): CA 53.430 53.430 55.472 -2.042 RESID 20 (N): CB 38.831 38.831 38.638 0.194 RESID 20 (N): H 8.313 8.313 8.710 -0.397 RESID 21 (D): N 120.233 120.233 115.905 4.328 RESID 21 (D): HA 4.756 4.756 4.501 0.255 RESID 21 (D): CA 54.305 54.305 55.143 -0.838 RESID 21 (D): CB 41.911 41.911 39.361 2.550 RESID 21 (D): H 8.280 8.280 8.679 -0.399 RESID 22 (S): N 115.690 115.690 116.457 -0.767 RESID 22 (S): HA 4.410 4.410 4.226 0.184 RESID 22 (S): CA 58.393 58.393 60.459 -2.066 RESID 22 (S): CB 63.850 63.850 63.644 0.206 RESID 22 (S): H 8.347 8.347 7.740 0.607 RESID 23 (S): N 115.951 115.951 115.935 0.016 RESID 23 (S): HA 4.330 4.330 4.612 -0.282 RESID 23 (S): CA 58.355 58.355 58.127 0.228 RESID 23 (S): CB 63.851 63.851 65.731 -1.880 RESID 23 (S): H 8.235 8.235 7.601 0.634 RESID 24 (D): N 124.731 124.731 126.095 -1.364 RESID 24 (D): HA 4.827 4.827 4.796 0.031 RESID 24 (D): CA 52.224 52.224 52.624 -0.400 RESID 24 (D): CB 43.514 43.514 41.477 2.038 RESID 24 (D): H 7.963 7.963 8.403 -0.440 RESID 25 (P): HA 4.129 4.129 4.306 -0.177 RESID 25 (P): CA 65.502 65.502 64.987 0.515 RESID 25 (P): CB 32.478 32.478 32.059 0.419 RESID 26 (L): N 116.951 116.951 119.797 -2.846 RESID 26 (L): HA 4.054 4.054 4.135 -0.081 RESID 26 (L): CA 57.440 57.440 57.926 -0.486 RESID 26 (L): CB 41.242 41.242 41.654 -0.412 RESID 26 (L): H 8.240 8.240 8.124 0.116 RESID 27 (V): N 118.624 118.624 118.165 0.459 RESID 27 (V): HA 3.447 3.447 3.631 -0.184 RESID 27 (V): CA 65.752 65.752 66.337 -0.585 RESID 27 (V): CB 25.152 25.152 31.202 -6.050 RESID 27 (V): H 7.218 7.218 7.472 -0.254 RESID 28 (V): N 118.219 118.219 119.990 -1.771 RESID 28 (V): HA 3.501 3.501 3.561 -0.060 RESID 28 (V): CA 66.968 66.968 66.794 0.174 RESID 28 (V): CB 31.948 31.948 31.294 0.654 RESID 28 (V): H 7.866 7.866 7.340 0.526 RESID 29 (A): N 117.871 117.871 121.652 -3.781 RESID 29 (A): HA 3.859 3.859 3.953 -0.094 RESID 29 (A): CA 55.486 55.486 55.306 0.180 RESID 29 (A): CB 18.727 18.727 17.972 0.755 RESID 29 (A): H 8.348 8.348 8.340 0.008 RESID 30 (A): N 118.323 118.323 121.113 -2.790 RESID 30 (A): HA 3.820 3.820 3.954 -0.134 RESID 30 (A): CA 55.509 55.509 55.157 0.352 RESID 30 (A): CB 18.958 18.958 18.255 0.703 RESID 30 (A): H 8.452 8.452 7.942 0.510 RESID 31 (N): N 116.443 116.443 117.560 -1.117 RESID 31 (N): HA 4.470 4.470 4.491 -0.021 RESID 31 (N): CA 55.964 55.964 55.712 0.252 RESID 31 (N): CB 37.441 37.441 38.380 -0.938 RESID 31 (N): H 8.226 8.226 7.708 0.518 RESID 32 (I): N 118.219 118.219 121.140 -2.921 RESID 32 (I): HA 3.557 3.557 3.704 -0.147 RESID 32 (I): CA 65.529 65.529 65.516 0.013 RESID 32 (I): CB 37.736 37.736 37.924 -0.188 RESID 32 (I): H 8.055 8.055 8.123 -0.068 RESID 33 (I): N 120.114 120.114 119.965 0.149 RESID 33 (I): HA 3.590 3.590 3.759 -0.169 RESID 33 (I): CA 65.111 65.111 64.778 0.333 RESID 33 (I): CB 35.842 35.842 36.646 -0.804 RESID 33 (I): H 8.753 8.753 8.502 0.251 RESID 34 (G): N 108.895 108.895 108.545 0.350 RESID 34 (G): CA 46.649 46.649 47.252 -0.603 RESID 35 (I): N 121.351 121.351 122.963 -1.612 RESID 35 (I): HA 3.797 3.797 3.734 0.063 RESID 35 (I): CA 65.632 65.632 64.757 0.875 RESID 35 (I): CB 37.845 37.845 38.131 -0.286 RESID 35 (I): H 7.478 7.478 7.967 -0.489 RESID 36 (L): N 119.361 119.361 120.646 -1.285 RESID 36 (L): HA 3.870 3.870 3.947 -0.077 RESID 36 (L): CA 57.867 57.867 57.838 0.029 RESID 36 (L): CB 42.058 42.058 41.459 0.599 RESID 36 (L): H 8.726 8.726 8.356 0.370 RESID 37 (H): N 116.547 116.547 118.872 -2.325 RESID 37 (H): HA 4.112 4.112 4.249 -0.137 RESID 37 (H): CA 57.307 57.307 60.220 -2.913 RESID 37 (H): CB 30.893 30.893 29.941 0.952 RESID 37 (H): H 9.111 9.111 8.056 1.055 RESID 38 (L): N 117.109 117.109 120.021 -2.912 RESID 38 (L): HA 3.013 3.013 4.266 -1.253 RESID 38 (L): CA 58.434 58.434 58.500 -0.066 RESID 38 (L): CB 37.761 37.761 42.037 -4.276 RESID 38 (L): H 6.860 6.860 7.770 -0.910 RESID 39 (I): N 117.022 117.022 119.625 -2.603 RESID 39 (I): HA 3.382 3.382 3.701 -0.319 RESID 39 (I): CA 65.812 65.812 65.346 0.466 RESID 39 (I): CB 37.562 37.562 37.873 -0.312 RESID 39 (I): H 7.626 7.626 7.524 0.102 RESID 40 (L): N 116.396 116.396 120.735 -4.339 RESID 40 (L): HA 4.012 4.012 4.118 -0.106 RESID 40 (L): CA 58.032 58.032 57.958 0.074 RESID 40 (L): CB 41.947 41.947 41.772 0.175 RESID 40 (L): H 8.827 8.827 7.792 1.035 RESID 41 (W): N 119.815 119.815 121.043 -1.228 RESID 41 (W): HA 4.343 4.343 4.286 0.057 RESID 41 (W): CA 62.301 62.301 61.660 0.641 RESID 41 (W): CB 27.395 27.395 29.747 -2.352 RESID 41 (W): H 8.229 8.229 8.581 -0.352 RESID 42 (I): N 118.537 118.537 119.712 -1.175 RESID 42 (I): HA 3.051 3.051 3.153 -0.102 RESID 42 (I): CA 65.166 65.166 64.268 0.898 RESID 42 (I): CB 37.696 37.696 38.012 -0.316 RESID 42 (I): H 8.432 8.432 8.674 -0.242 RESID 43 (L): N 118.124 118.124 120.903 -2.779 RESID 43 (L): HA 4.005 4.005 3.862 0.143 RESID 43 (L): CA 58.472 58.472 57.926 0.546 RESID 43 (L): CB 41.942 41.942 41.346 0.596 RESID 43 (L): H 8.149 8.149 7.576 0.573 RESID 44 (D): N 119.401 119.401 119.057 0.344 RESID 44 (D): HA 4.580 4.580 4.431 0.149 RESID 44 (D): CA 58.165 58.165 57.282 0.883 RESID 44 (D): CB 43.647 43.647 40.685 2.962 RESID 44 (D): H 8.572 8.572 8.021 0.551 RESID 45 (R): N 115.835 115.835 117.975 -2.140 RESID 45 (R): HA 3.954 3.954 4.232 -0.278 RESID 45 (R): CA 56.437 56.437 56.970 -0.533 RESID 45 (R): CB 29.411 29.411 29.352 0.059 RESID 45 (R): H 7.962 7.962 7.416 0.546 RESID 46 (L): N 114.591 114.591 119.237 -4.646 RESID 46 (L): HA 3.952 3.952 3.830 0.122 RESID 46 (L): CA 56.521 56.521 57.077 -0.556 RESID 46 (L): CB 43.024 43.024 41.685 1.339 RESID 46 (L): H 8.047 8.047 7.342 0.705 RESID 47 (F): N 112.891 112.891 116.835 -3.944 RESID 47 (F): HA 4.618 4.618 3.954 0.664 RESID 47 (F): CA 59.065 59.065 61.455 -2.390 RESID 47 (F): CB 41.119 41.119 39.610 1.509 RESID 47 (F): H 8.030 8.030 7.339 0.691 RESID 48 (F): N 118.885 118.885 113.511 5.374 RESID 48 (F): HA 4.893 4.893 4.724 0.169 RESID 48 (F): CA 57.576 57.576 57.564 0.012 RESID 48 (F): CB 39.388 39.388 42.120 -2.732 RESID 48 (F): H 8.300 8.300 7.763 0.537 N HA C CA CB H RESID 21 (D): 4.328 0.255 ----- -0.838 2.550 -0.399 RESID 22 (S): -0.767 0.184 ----- -2.066 0.206 0.607 RESID 23 (S): 0.016 -0.282 ----- 0.228 -1.880 0.634 RESID 24 (D): -1.364 0.031 ----- -0.400 2.038 -0.440 RESID 25 (P): ----- -0.177 ----- 0.515 0.419 ----- RESID 26 (L): -2.846 -0.081 ----- -0.486 -0.412 0.116 RESID 27 (V): 0.459 -0.184 ----- -0.585 -6.050 -0.254 RESID 28 (V): -1.771 -0.060 ----- 0.174 0.654 0.526 RESID 29 (A): -3.781 -0.094 ----- 0.180 0.755 0.008 RESID 30 (A): -2.790 -0.134 ----- 0.352 0.703 0.510 RESID 31 (N): -1.117 -0.021 ----- 0.252 -0.938 0.518 RESID 32 (I): -2.921 -0.147 ----- 0.013 -0.188 -0.068 RESID 33 (I): 0.149 -0.169 ----- 0.333 -0.804 0.251 RESID 34 (G): 0.350 ----- ----- -0.603 ----- ----- RESID 35 (I): -1.612 0.063 ----- 0.875 -0.286 -0.489 RESID 36 (L): -1.285 -0.077 ----- 0.029 0.599 0.370 RESID 37 (H): -2.325 -0.137 ----- -2.913 0.952 1.055 RESID 38 (L): -2.912 -1.253 ----- -0.066 -4.276 -0.910 RESID 39 (I): -2.603 -0.319 ----- 0.466 -0.312 0.102 RESID 40 (L): -4.339 -0.106 ----- 0.074 0.175 1.035 RESID 41 (W): -1.228 0.057 ----- 0.641 -2.352 -0.352 RESID 42 (I): -1.175 -0.102 ----- 0.898 -0.316 -0.242 RESID 43 (L): -2.779 0.143 ----- 0.546 0.596 0.573 RESID 44 (D): 0.344 0.149 ----- 0.883 2.962 0.551 RESID 45 (R): -2.140 -0.278 ----- -0.533 0.059 0.546 RESID 46 (L): -4.646 0.122 ----- -0.556 1.339 0.705 RESID 47 (F): -3.944 0.664 ----- -2.390 1.509 0.691 RESID 48 (F): 5.374 0.169 ----- 0.012 -2.732 0.537 DATA CS_STAT_INFO N RMS: 2.629 ppm Count: 28 Average Difference: 1.403 +/- 2.264 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 30 Average Difference: 0.038 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.000 ppm Count: 29 Average Difference: 0.242 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 1.893 ppm Count: 28 Average Difference: 0.173 +/- 1.920 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 27 Average Difference: -0.214 +/- 0.510 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 120.784 -0.487 RESID 20 (N): HA 4.861 4.861 4.573 0.288 RESID 20 (N): CA 53.430 53.430 55.243 -1.813 RESID 20 (N): CB 38.831 38.831 37.882 0.949 RESID 20 (N): H 8.313 8.313 8.567 -0.254 RESID 21 (D): N 120.233 120.233 118.272 1.961 RESID 21 (D): HA 4.756 4.756 4.511 0.245 RESID 21 (D): CA 54.305 54.305 55.989 -1.684 RESID 21 (D): CB 41.911 41.911 40.536 1.375 RESID 21 (D): H 8.280 8.280 8.438 -0.158 RESID 22 (S): N 115.690 115.690 113.555 2.135 RESID 22 (S): HA 4.410 4.410 4.249 0.161 RESID 22 (S): CA 58.393 58.393 60.722 -2.329 RESID 22 (S): CB 63.850 63.850 63.344 0.506 RESID 22 (S): H 8.347 8.347 7.984 0.363 RESID 23 (S): N 115.951 115.951 117.165 -1.214 RESID 23 (S): HA 4.330 4.330 4.375 -0.045 RESID 23 (S): CA 58.355 58.355 58.124 0.231 RESID 23 (S): CB 63.851 63.851 63.047 0.804 RESID 23 (S): H 8.235 8.235 7.666 0.569 RESID 24 (D): N 124.731 124.731 128.149 -3.418 RESID 24 (D): HA 4.827 4.827 4.867 -0.040 RESID 24 (D): CA 52.224 52.224 53.371 -1.147 RESID 24 (D): CB 43.514 43.514 41.625 1.889 RESID 24 (D): H 7.963 7.963 7.806 0.157 RESID 25 (P): HA 4.129 4.129 4.333 -0.204 RESID 25 (P): CA 65.502 65.502 65.165 0.337 RESID 25 (P): CB 32.478 32.478 32.037 0.441 RESID 26 (L): N 116.951 116.951 119.687 -2.736 RESID 26 (L): HA 4.054 4.054 4.141 -0.087 RESID 26 (L): CA 57.440 57.440 58.111 -0.671 RESID 26 (L): CB 41.242 41.242 41.097 0.145 RESID 26 (L): H 8.240 8.240 8.229 0.011 RESID 27 (V): N 118.624 118.624 118.565 0.059 RESID 27 (V): HA 3.447 3.447 3.698 -0.251 RESID 27 (V): CA 65.752 65.752 66.406 -0.654 RESID 27 (V): CB 25.152 25.152 31.386 -6.234 RESID 27 (V): H 7.218 7.218 7.575 -0.357 RESID 28 (V): N 118.219 118.219 120.466 -2.247 RESID 28 (V): HA 3.501 3.501 3.675 -0.174 RESID 28 (V): CA 66.968 66.968 66.275 0.693 RESID 28 (V): CB 31.948 31.948 30.922 1.026 RESID 28 (V): H 7.866 7.866 7.386 0.479 RESID 29 (A): N 117.871 117.871 122.117 -4.246 RESID 29 (A): HA 3.859 3.859 3.943 -0.084 RESID 29 (A): CA 55.486 55.486 55.514 -0.028 RESID 29 (A): CB 18.727 18.727 17.909 0.818 RESID 29 (A): H 8.348 8.348 8.569 -0.221 RESID 30 (A): N 118.323 118.323 120.310 -1.987 RESID 30 (A): HA 3.820 3.820 3.956 -0.136 RESID 30 (A): CA 55.509 55.509 55.129 0.380 RESID 30 (A): CB 18.958 18.958 18.306 0.652 RESID 30 (A): H 8.452 8.452 7.969 0.483 RESID 31 (N): N 116.443 116.443 118.039 -1.596 RESID 31 (N): HA 4.470 4.470 4.413 0.057 RESID 31 (N): CA 55.964 55.964 56.427 -0.463 RESID 31 (N): CB 37.441 37.441 38.575 -1.134 RESID 31 (N): H 8.226 8.226 7.929 0.297 RESID 32 (I): N 118.219 118.219 121.119 -2.900 RESID 32 (I): HA 3.557 3.557 3.653 -0.096 RESID 32 (I): CA 65.529 65.529 65.680 -0.151 RESID 32 (I): CB 37.736 37.736 37.928 -0.193 RESID 32 (I): H 8.055 8.055 8.487 -0.432 RESID 33 (I): N 120.114 120.114 119.839 0.275 RESID 33 (I): HA 3.590 3.590 3.661 -0.071 RESID 33 (I): CA 65.111 65.111 65.674 -0.563 RESID 33 (I): CB 35.842 35.842 37.453 -1.611 RESID 33 (I): H 8.753 8.753 8.283 0.470 RESID 34 (G): N 108.895 108.895 108.802 0.093 RESID 34 (G): CA 46.649 46.649 47.461 -0.812 RESID 35 (I): N 121.351 121.351 122.655 -1.304 RESID 35 (I): HA 3.797 3.797 3.887 -0.090 RESID 35 (I): CA 65.632 65.632 62.726 2.906 RESID 35 (I): CB 37.845 37.845 36.973 0.872 RESID 35 (I): H 7.478 7.478 7.570 -0.092 RESID 36 (L): N 119.361 119.361 120.111 -0.750 RESID 36 (L): HA 3.870 3.870 3.856 0.014 RESID 36 (L): CA 57.867 57.867 58.424 -0.557 RESID 36 (L): CB 42.058 42.058 41.338 0.720 RESID 36 (L): H 8.726 8.726 7.999 0.727 RESID 37 (H): N 116.547 116.547 118.805 -2.258 RESID 37 (H): HA 4.112 4.112 4.263 -0.151 RESID 37 (H): CA 57.307 57.307 60.110 -2.803 RESID 37 (H): CB 30.893 30.893 30.155 0.738 RESID 37 (H): H 9.111 9.111 8.544 0.567 RESID 38 (L): N 117.109 117.109 120.365 -3.256 RESID 38 (L): HA 3.013 3.013 4.200 -1.187 RESID 38 (L): CA 58.434 58.434 58.369 0.065 RESID 38 (L): CB 37.761 37.761 42.090 -4.329 RESID 38 (L): H 6.860 6.860 8.029 -1.169 RESID 39 (I): N 117.022 117.022 119.718 -2.696 RESID 39 (I): HA 3.382 3.382 3.647 -0.265 RESID 39 (I): CA 65.812 65.812 65.687 0.125 RESID 39 (I): CB 37.562 37.562 37.846 -0.284 RESID 39 (I): H 7.626 7.626 7.674 -0.048 RESID 40 (L): N 116.396 116.396 119.650 -3.254 RESID 40 (L): HA 4.012 4.012 3.977 0.035 RESID 40 (L): CA 58.032 58.032 57.947 0.085 RESID 40 (L): CB 41.947 41.947 41.714 0.233 RESID 40 (L): H 8.827 8.827 7.605 1.222 RESID 41 (W): N 119.815 119.815 121.047 -1.232 RESID 41 (W): HA 4.343 4.343 4.323 0.020 RESID 41 (W): CA 62.301 62.301 61.421 0.880 RESID 41 (W): CB 27.395 27.395 29.875 -2.480 RESID 41 (W): H 8.229 8.229 8.436 -0.207 RESID 42 (I): N 118.537 118.537 119.980 -1.443 RESID 42 (I): HA 3.051 3.051 3.479 -0.428 RESID 42 (I): CA 65.166 65.166 65.193 -0.027 RESID 42 (I): CB 37.696 37.696 37.440 0.256 RESID 42 (I): H 8.432 8.432 8.769 -0.337 RESID 43 (L): N 118.124 118.124 120.123 -1.999 RESID 43 (L): HA 4.005 4.005 3.850 0.155 RESID 43 (L): CA 58.472 58.472 57.965 0.507 RESID 43 (L): CB 41.942 41.942 40.455 1.487 RESID 43 (L): H 8.149 8.149 7.707 0.442 RESID 44 (D): N 119.401 119.401 119.602 -0.201 RESID 44 (D): HA 4.580 4.580 4.300 0.280 RESID 44 (D): CA 58.165 58.165 57.523 0.642 RESID 44 (D): CB 43.647 43.647 40.583 3.064 RESID 44 (D): H 8.572 8.572 7.751 0.821 RESID 45 (R): N 115.835 115.835 119.139 -3.304 RESID 45 (R): HA 3.954 3.954 4.058 -0.104 RESID 45 (R): CA 56.437 56.437 58.893 -2.456 RESID 45 (R): CB 29.411 29.411 29.857 -0.446 RESID 45 (R): H 7.962 7.962 7.179 0.782 RESID 46 (L): N 114.591 114.591 118.715 -4.124 RESID 46 (L): HA 3.952 3.952 3.858 0.094 RESID 46 (L): CA 56.521 56.521 57.000 -0.479 RESID 46 (L): CB 43.024 43.024 41.585 1.439 RESID 46 (L): H 8.047 8.047 7.084 0.963 RESID 47 (F): N 112.891 112.891 116.541 -3.650 RESID 47 (F): HA 4.618 4.618 3.855 0.763 RESID 47 (F): CA 59.065 59.065 61.140 -2.075 RESID 47 (F): CB 41.119 41.119 38.694 2.425 RESID 47 (F): H 8.030 8.030 7.416 0.614 RESID 48 (F): N 118.885 118.885 115.500 3.385 RESID 48 (F): HA 4.893 4.893 4.808 0.085 RESID 48 (F): CA 57.576 57.576 55.454 2.122 RESID 48 (F): CB 39.388 39.388 40.887 -1.499 RESID 48 (F): H 8.300 8.300 7.425 0.875 N HA C CA CB H RESID 21 (D): 1.961 0.245 ----- -1.684 1.375 -0.158 RESID 22 (S): 2.135 0.161 ----- -2.329 0.506 0.363 RESID 23 (S): -1.214 -0.045 ----- 0.231 0.804 0.569 RESID 24 (D): -3.418 -0.040 ----- -1.147 1.889 0.157 RESID 25 (P): ----- -0.204 ----- 0.337 0.441 ----- RESID 26 (L): -2.736 -0.087 ----- -0.671 0.145 0.011 RESID 27 (V): 0.059 -0.251 ----- -0.654 -6.234 -0.357 RESID 28 (V): -2.247 -0.174 ----- 0.693 1.026 0.479 RESID 29 (A): -4.246 -0.084 ----- -0.028 0.818 -0.221 RESID 30 (A): -1.987 -0.136 ----- 0.380 0.652 0.483 RESID 31 (N): -1.596 0.057 ----- -0.463 -1.134 0.297 RESID 32 (I): -2.900 -0.096 ----- -0.151 -0.193 -0.432 RESID 33 (I): 0.275 -0.071 ----- -0.563 -1.611 0.470 RESID 34 (G): 0.093 ----- ----- -0.812 ----- ----- RESID 35 (I): -1.304 -0.090 ----- 2.906 0.872 -0.092 RESID 36 (L): -0.750 0.014 ----- -0.557 0.720 0.727 RESID 37 (H): -2.258 -0.151 ----- -2.803 0.738 0.567 RESID 38 (L): -3.256 -1.187 ----- 0.065 -4.329 -1.169 RESID 39 (I): -2.696 -0.265 ----- 0.125 -0.284 -0.048 RESID 40 (L): -3.254 0.035 ----- 0.085 0.233 1.222 RESID 41 (W): -1.232 0.020 ----- 0.880 -2.480 -0.207 RESID 42 (I): -1.443 -0.428 ----- -0.027 0.256 -0.337 RESID 43 (L): -1.999 0.155 ----- 0.507 1.487 0.442 RESID 44 (D): -0.201 0.280 ----- 0.642 3.064 0.821 RESID 45 (R): -3.304 -0.104 ----- -2.456 -0.446 0.782 RESID 46 (L): -4.124 0.094 ----- -0.479 1.439 0.963 RESID 47 (F): -3.650 0.763 ----- -2.075 2.425 0.614 RESID 48 (F): 3.385 0.085 ----- 2.122 -1.499 0.875 DATA CS_STAT_INFO N RMS: 2.417 ppm Count: 28 Average Difference: 1.514 +/- 1.918 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 30 Average Difference: 0.027 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.299 ppm Count: 29 Average Difference: 0.336 +/- 1.277 ppm DATA CS_STAT_INFO CB RMS: 1.902 ppm Count: 28 Average Difference: -0.058 +/- 1.936 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 27 Average Difference: -0.243 +/- 0.538 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 120.540 -0.243 RESID 20 (N): HA 4.861 4.861 4.531 0.330 RESID 20 (N): CA 53.430 53.430 55.413 -1.983 RESID 20 (N): CB 38.831 38.831 38.040 0.791 RESID 20 (N): H 8.313 8.313 8.538 -0.225 RESID 21 (D): N 120.233 120.233 118.829 1.404 RESID 21 (D): HA 4.756 4.756 4.526 0.230 RESID 21 (D): CA 54.305 54.305 56.230 -1.925 RESID 21 (D): CB 41.911 41.911 40.139 1.772 RESID 21 (D): H 8.280 8.280 8.561 -0.281 RESID 22 (S): N 115.690 115.690 111.436 4.254 RESID 22 (S): HA 4.410 4.410 4.269 0.141 RESID 22 (S): CA 58.393 58.393 59.844 -1.451 RESID 22 (S): CB 63.850 63.850 63.278 0.572 RESID 22 (S): H 8.347 8.347 7.872 0.475 RESID 23 (S): N 115.951 115.951 117.882 -1.931 RESID 23 (S): HA 4.330 4.330 4.391 -0.061 RESID 23 (S): CA 58.355 58.355 59.271 -0.916 RESID 23 (S): CB 63.851 63.851 64.335 -0.484 RESID 23 (S): H 8.235 8.235 7.561 0.674 RESID 24 (D): N 124.731 124.731 122.292 2.439 RESID 24 (D): HA 4.827 4.827 4.997 -0.170 RESID 24 (D): CA 52.224 52.224 51.944 0.280 RESID 24 (D): CB 43.514 43.514 40.811 2.703 RESID 24 (D): H 7.963 7.963 8.276 -0.313 RESID 25 (P): HA 4.129 4.129 4.192 -0.063 RESID 25 (P): CA 65.502 65.502 65.424 0.078 RESID 25 (P): CB 32.478 32.478 32.049 0.429 RESID 26 (L): N 116.951 116.951 117.061 -0.110 RESID 26 (L): HA 4.054 4.054 4.114 -0.060 RESID 26 (L): CA 57.440 57.440 58.194 -0.755 RESID 26 (L): CB 41.242 41.242 41.217 0.025 RESID 26 (L): H 8.240 8.240 8.225 0.015 RESID 27 (V): N 118.624 118.624 118.830 -0.206 RESID 27 (V): HA 3.447 3.447 3.649 -0.202 RESID 27 (V): CA 65.752 65.752 66.394 -0.642 RESID 27 (V): CB 25.152 25.152 31.164 -6.012 RESID 27 (V): H 7.218 7.218 7.482 -0.264 RESID 28 (V): N 118.219 118.219 116.693 1.526 RESID 28 (V): HA 3.501 3.501 3.692 -0.191 RESID 28 (V): CA 66.968 66.968 66.428 0.540 RESID 28 (V): CB 31.948 31.948 31.043 0.905 RESID 28 (V): H 7.866 7.866 7.667 0.199 RESID 29 (A): N 117.871 117.871 122.078 -4.207 RESID 29 (A): HA 3.859 3.859 3.991 -0.132 RESID 29 (A): CA 55.486 55.486 55.122 0.364 RESID 29 (A): CB 18.727 18.727 18.000 0.727 RESID 29 (A): H 8.348 8.348 8.544 -0.196 RESID 30 (A): N 118.323 118.323 121.401 -3.078 RESID 30 (A): HA 3.820 3.820 3.921 -0.101 RESID 30 (A): CA 55.509 55.509 55.266 0.243 RESID 30 (A): CB 18.958 18.958 18.081 0.877 RESID 30 (A): H 8.452 8.452 8.520 -0.068 RESID 31 (N): N 116.443 116.443 117.637 -1.194 RESID 31 (N): HA 4.470 4.470 4.475 -0.005 RESID 31 (N): CA 55.964 55.964 56.461 -0.497 RESID 31 (N): CB 37.441 37.441 38.772 -1.331 RESID 31 (N): H 8.226 8.226 7.719 0.507 RESID 32 (I): N 118.219 118.219 121.045 -2.826 RESID 32 (I): HA 3.557 3.557 3.709 -0.152 RESID 32 (I): CA 65.529 65.529 65.385 0.144 RESID 32 (I): CB 37.736 37.736 38.054 -0.318 RESID 32 (I): H 8.055 8.055 7.910 0.145 RESID 33 (I): N 120.114 120.114 119.984 0.130 RESID 33 (I): HA 3.590 3.590 3.678 -0.088 RESID 33 (I): CA 65.111 65.111 65.618 -0.507 RESID 33 (I): CB 35.842 35.842 37.538 -1.696 RESID 33 (I): H 8.753 8.753 8.635 0.118 RESID 34 (G): N 108.895 108.895 108.384 0.511 RESID 34 (G): CA 46.649 46.649 47.229 -0.580 RESID 35 (I): N 121.351 121.351 122.938 -1.587 RESID 35 (I): HA 3.797 3.797 3.739 0.058 RESID 35 (I): CA 65.632 65.632 64.748 0.884 RESID 35 (I): CB 37.845 37.845 38.128 -0.283 RESID 35 (I): H 7.478 7.478 8.058 -0.580 RESID 36 (L): N 119.361 119.361 120.684 -1.323 RESID 36 (L): HA 3.870 3.870 3.942 -0.072 RESID 36 (L): CA 57.867 57.867 57.822 0.045 RESID 36 (L): CB 42.058 42.058 41.414 0.644 RESID 36 (L): H 8.726 8.726 8.292 0.434 RESID 37 (H): N 116.547 116.547 118.875 -2.328 RESID 37 (H): HA 4.112 4.112 4.243 -0.131 RESID 37 (H): CA 57.307 57.307 60.233 -2.926 RESID 37 (H): CB 30.893 30.893 29.936 0.957 RESID 37 (H): H 9.111 9.111 8.053 1.058 RESID 38 (L): N 117.109 117.109 120.072 -2.963 RESID 38 (L): HA 3.013 3.013 4.258 -1.245 RESID 38 (L): CA 58.434 58.434 58.520 -0.086 RESID 38 (L): CB 37.761 37.761 42.043 -4.282 RESID 38 (L): H 6.860 6.860 7.768 -0.908 RESID 39 (I): N 117.022 117.022 119.721 -2.699 RESID 39 (I): HA 3.382 3.382 3.733 -0.351 RESID 39 (I): CA 65.812 65.812 65.405 0.407 RESID 39 (I): CB 37.562 37.562 37.803 -0.241 RESID 39 (I): H 7.626 7.626 7.546 0.080 RESID 40 (L): N 116.396 116.396 121.135 -4.739 RESID 40 (L): HA 4.012 4.012 4.099 -0.087 RESID 40 (L): CA 58.032 58.032 57.295 0.737 RESID 40 (L): CB 41.947 41.947 41.086 0.861 RESID 40 (L): H 8.827 8.827 7.858 0.969 RESID 41 (W): N 119.815 119.815 121.375 -1.560 RESID 41 (W): HA 4.343 4.343 4.377 -0.034 RESID 41 (W): CA 62.301 62.301 61.428 0.873 RESID 41 (W): CB 27.395 27.395 29.574 -2.179 RESID 41 (W): H 8.229 8.229 8.671 -0.442 RESID 42 (I): N 118.537 118.537 119.877 -1.340 RESID 42 (I): HA 3.051 3.051 3.181 -0.130 RESID 42 (I): CA 65.166 65.166 64.802 0.364 RESID 42 (I): CB 37.696 37.696 38.147 -0.451 RESID 42 (I): H 8.432 8.432 8.693 -0.261 RESID 43 (L): N 118.124 118.124 119.854 -1.730 RESID 43 (L): HA 4.005 4.005 3.920 0.085 RESID 43 (L): CA 58.472 58.472 58.005 0.467 RESID 43 (L): CB 41.942 41.942 41.565 0.378 RESID 43 (L): H 8.149 8.149 7.587 0.562 RESID 44 (D): N 119.401 119.401 119.413 -0.012 RESID 44 (D): HA 4.580 4.580 4.521 0.059 RESID 44 (D): CA 58.165 58.165 57.212 0.953 RESID 44 (D): CB 43.647 43.647 40.144 3.503 RESID 44 (D): H 8.572 8.572 8.110 0.462 RESID 45 (R): N 115.835 115.835 118.233 -2.398 RESID 45 (R): HA 3.954 3.954 4.262 -0.308 RESID 45 (R): CA 56.437 56.437 58.072 -1.635 RESID 45 (R): CB 29.411 29.411 29.609 -0.198 RESID 45 (R): H 7.962 7.962 7.377 0.585 RESID 46 (L): N 114.591 114.591 117.812 -3.221 RESID 46 (L): HA 3.952 3.952 4.014 -0.062 RESID 46 (L): CA 56.521 56.521 57.238 -0.717 RESID 46 (L): CB 43.024 43.024 41.970 1.054 RESID 46 (L): H 8.047 8.047 7.287 0.760 RESID 47 (F): N 112.891 112.891 114.846 -1.955 RESID 47 (F): HA 4.618 4.618 4.226 0.392 RESID 47 (F): CA 59.065 59.065 59.616 -0.551 RESID 47 (F): CB 41.119 41.119 40.104 1.015 RESID 47 (F): H 8.030 8.030 7.628 0.402 RESID 48 (F): N 118.885 118.885 117.290 1.595 RESID 48 (F): HA 4.893 4.893 4.655 0.238 RESID 48 (F): CA 57.576 57.576 57.029 0.547 RESID 48 (F): CB 39.388 39.388 40.177 -0.789 RESID 48 (F): H 8.300 8.300 7.746 0.554 N HA C CA CB H RESID 21 (D): 1.404 0.230 ----- -1.925 1.772 -0.281 RESID 22 (S): 4.254 0.141 ----- -1.451 0.572 0.475 RESID 23 (S): -1.931 -0.061 ----- -0.916 -0.484 0.674 RESID 24 (D): 2.439 -0.170 ----- 0.280 2.703 -0.313 RESID 25 (P): ----- -0.063 ----- 0.078 0.429 ----- RESID 26 (L): -0.110 -0.060 ----- -0.755 0.025 0.015 RESID 27 (V): -0.206 -0.202 ----- -0.642 -6.012 -0.264 RESID 28 (V): 1.526 -0.191 ----- 0.540 0.905 0.199 RESID 29 (A): -4.207 -0.132 ----- 0.364 0.727 -0.196 RESID 30 (A): -3.078 -0.101 ----- 0.243 0.877 -0.068 RESID 31 (N): -1.194 -0.005 ----- -0.497 -1.331 0.507 RESID 32 (I): -2.826 -0.152 ----- 0.144 -0.318 0.145 RESID 33 (I): 0.130 -0.088 ----- -0.507 -1.696 0.118 RESID 34 (G): 0.511 ----- ----- -0.580 ----- ----- RESID 35 (I): -1.587 0.058 ----- 0.884 -0.283 -0.580 RESID 36 (L): -1.323 -0.072 ----- 0.045 0.644 0.434 RESID 37 (H): -2.328 -0.131 ----- -2.926 0.957 1.058 RESID 38 (L): -2.963 -1.245 ----- -0.086 -4.282 -0.908 RESID 39 (I): -2.699 -0.351 ----- 0.407 -0.241 0.080 RESID 40 (L): -4.739 -0.087 ----- 0.737 0.861 0.969 RESID 41 (W): -1.560 -0.034 ----- 0.873 -2.179 -0.442 RESID 42 (I): -1.340 -0.130 ----- 0.364 -0.451 -0.261 RESID 43 (L): -1.730 0.085 ----- 0.467 0.378 0.562 RESID 44 (D): -0.012 0.059 ----- 0.953 3.503 0.462 RESID 45 (R): -2.398 -0.308 ----- -1.635 -0.198 0.585 RESID 46 (L): -3.221 -0.062 ----- -0.717 1.054 0.760 RESID 47 (F): -1.955 0.392 ----- -0.551 1.015 0.402 RESID 48 (F): 1.595 0.238 ----- 0.547 -0.789 0.554 DATA CS_STAT_INFO N RMS: 2.291 ppm Count: 28 Average Difference: 1.064 +/- 2.066 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 30 Average Difference: 0.060 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.998 ppm Count: 29 Average Difference: 0.284 +/- 0.973 ppm DATA CS_STAT_INFO CB RMS: 1.847 ppm Count: 28 Average Difference: 0.038 +/- 1.881 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 27 Average Difference: -0.165 +/- 0.489 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 120.793 -0.496 RESID 20 (N): HA 4.861 4.861 4.570 0.291 RESID 20 (N): CA 53.430 53.430 55.001 -1.571 RESID 20 (N): CB 38.831 38.831 37.569 1.262 RESID 20 (N): H 8.313 8.313 8.613 -0.300 RESID 21 (D): N 120.233 120.233 118.262 1.971 RESID 21 (D): HA 4.756 4.756 4.660 0.096 RESID 21 (D): CA 54.305 54.305 54.944 -0.639 RESID 21 (D): CB 41.911 41.911 39.938 1.973 RESID 21 (D): H 8.280 8.280 8.595 -0.315 RESID 22 (S): N 115.690 115.690 114.447 1.243 RESID 22 (S): HA 4.410 4.410 4.276 0.134 RESID 22 (S): CA 58.393 58.393 60.001 -1.608 RESID 22 (S): CB 63.850 63.850 63.722 0.128 RESID 22 (S): H 8.347 8.347 7.694 0.653 RESID 23 (S): N 115.951 115.951 116.604 -0.653 RESID 23 (S): HA 4.330 4.330 4.601 -0.271 RESID 23 (S): CA 58.355 58.355 57.404 0.951 RESID 23 (S): CB 63.851 63.851 65.316 -1.464 RESID 23 (S): H 8.235 8.235 7.514 0.721 RESID 24 (D): N 124.731 124.731 123.395 1.336 RESID 24 (D): HA 4.827 4.827 4.791 0.036 RESID 24 (D): CA 52.224 52.224 52.472 -0.248 RESID 24 (D): CB 43.514 43.514 40.484 3.030 RESID 24 (D): H 7.963 7.963 8.478 -0.515 RESID 25 (P): HA 4.129 4.129 4.326 -0.197 RESID 25 (P): CA 65.502 65.502 64.617 0.885 RESID 25 (P): CB 32.478 32.478 31.995 0.483 RESID 26 (L): N 116.951 116.951 118.369 -1.418 RESID 26 (L): HA 4.054 4.054 4.048 0.006 RESID 26 (L): CA 57.440 57.440 57.789 -0.349 RESID 26 (L): CB 41.242 41.242 41.514 -0.272 RESID 26 (L): H 8.240 8.240 8.105 0.135 RESID 27 (V): N 118.624 118.624 118.754 -0.130 RESID 27 (V): HA 3.447 3.447 3.571 -0.124 RESID 27 (V): CA 65.752 65.752 66.525 -0.772 RESID 27 (V): CB 25.152 25.152 31.547 -6.396 RESID 27 (V): H 7.218 7.218 7.406 -0.188 RESID 28 (V): N 118.219 118.219 119.513 -1.294 RESID 28 (V): HA 3.501 3.501 3.544 -0.043 RESID 28 (V): CA 66.968 66.968 66.766 0.202 RESID 28 (V): CB 31.948 31.948 31.427 0.521 RESID 28 (V): H 7.866 7.866 7.447 0.419 RESID 29 (A): N 117.871 117.871 121.506 -3.635 RESID 29 (A): HA 3.859 3.859 3.991 -0.132 RESID 29 (A): CA 55.486 55.486 55.238 0.248 RESID 29 (A): CB 18.727 18.727 18.030 0.697 RESID 29 (A): H 8.348 8.348 8.075 0.273 RESID 30 (A): N 118.323 118.323 121.185 -2.862 RESID 30 (A): HA 3.820 3.820 3.974 -0.154 RESID 30 (A): CA 55.509 55.509 55.221 0.287 RESID 30 (A): CB 18.958 18.958 18.290 0.668 RESID 30 (A): H 8.452 8.452 8.455 -0.003 RESID 31 (N): N 116.443 116.443 117.755 -1.312 RESID 31 (N): HA 4.470 4.470 4.474 -0.004 RESID 31 (N): CA 55.964 55.964 55.870 0.094 RESID 31 (N): CB 37.441 37.441 38.181 -0.740 RESID 31 (N): H 8.226 8.226 8.088 0.138 RESID 32 (I): N 118.219 118.219 121.537 -3.318 RESID 32 (I): HA 3.557 3.557 3.729 -0.172 RESID 32 (I): CA 65.529 65.529 65.541 -0.012 RESID 32 (I): CB 37.736 37.736 37.878 -0.142 RESID 32 (I): H 8.055 8.055 8.052 0.003 RESID 33 (I): N 120.114 120.114 119.967 0.147 RESID 33 (I): HA 3.590 3.590 3.765 -0.175 RESID 33 (I): CA 65.111 65.111 64.755 0.356 RESID 33 (I): CB 35.842 35.842 36.623 -0.781 RESID 33 (I): H 8.753 8.753 8.440 0.313 RESID 34 (G): N 108.895 108.895 108.658 0.237 RESID 34 (G): CA 46.649 46.649 47.262 -0.613 RESID 35 (I): N 121.351 121.351 122.956 -1.605 RESID 35 (I): HA 3.797 3.797 3.737 0.060 RESID 35 (I): CA 65.632 65.632 64.750 0.882 RESID 35 (I): CB 37.845 37.845 38.136 -0.291 RESID 35 (I): H 7.478 7.478 8.062 -0.584 RESID 36 (L): N 119.361 119.361 120.681 -1.320 RESID 36 (L): HA 3.870 3.870 3.945 -0.075 RESID 36 (L): CA 57.867 57.867 57.877 -0.010 RESID 36 (L): CB 42.058 42.058 41.417 0.641 RESID 36 (L): H 8.726 8.726 8.420 0.306 RESID 37 (H): N 116.547 116.547 118.783 -2.236 RESID 37 (H): HA 4.112 4.112 4.248 -0.136 RESID 37 (H): CA 57.307 57.307 60.158 -2.852 RESID 37 (H): CB 30.893 30.893 29.941 0.952 RESID 37 (H): H 9.111 9.111 8.078 1.033 RESID 38 (L): N 117.109 117.109 120.069 -2.960 RESID 38 (L): HA 3.013 3.013 4.259 -1.246 RESID 38 (L): CA 58.434 58.434 58.548 -0.114 RESID 38 (L): CB 37.761 37.761 42.020 -4.259 RESID 38 (L): H 6.860 6.860 7.772 -0.912 RESID 39 (I): N 117.022 117.022 119.826 -2.804 RESID 39 (I): HA 3.382 3.382 3.694 -0.312 RESID 39 (I): CA 65.812 65.812 65.400 0.412 RESID 39 (I): CB 37.562 37.562 37.842 -0.280 RESID 39 (I): H 7.626 7.626 7.475 0.151 RESID 40 (L): N 116.396 116.396 119.849 -3.453 RESID 40 (L): HA 4.012 4.012 4.088 -0.076 RESID 40 (L): CA 58.032 58.032 58.539 -0.507 RESID 40 (L): CB 41.947 41.947 41.517 0.430 RESID 40 (L): H 8.827 8.827 7.722 1.105 RESID 41 (W): N 119.815 119.815 121.229 -1.414 RESID 41 (W): HA 4.343 4.343 4.309 0.034 RESID 41 (W): CA 62.301 62.301 61.513 0.788 RESID 41 (W): CB 27.395 27.395 29.846 -2.451 RESID 41 (W): H 8.229 8.229 8.658 -0.429 RESID 42 (I): N 118.537 118.537 119.974 -1.437 RESID 42 (I): HA 3.051 3.051 3.232 -0.181 RESID 42 (I): CA 65.166 65.166 64.234 0.932 RESID 42 (I): CB 37.696 37.696 38.032 -0.336 RESID 42 (I): H 8.432 8.432 8.864 -0.432 RESID 43 (L): N 118.124 118.124 121.036 -2.912 RESID 43 (L): HA 4.005 4.005 3.959 0.046 RESID 43 (L): CA 58.472 58.472 58.080 0.392 RESID 43 (L): CB 41.942 41.942 41.365 0.577 RESID 43 (L): H 8.149 8.149 7.535 0.614 RESID 44 (D): N 119.401 119.401 118.608 0.793 RESID 44 (D): HA 4.580 4.580 4.437 0.143 RESID 44 (D): CA 58.165 58.165 56.991 1.174 RESID 44 (D): CB 43.647 43.647 40.836 2.811 RESID 44 (D): H 8.572 8.572 7.711 0.861 RESID 45 (R): N 115.835 115.835 118.764 -2.929 RESID 45 (R): HA 3.954 3.954 4.250 -0.296 RESID 45 (R): CA 56.437 56.437 57.863 -1.426 RESID 45 (R): CB 29.411 29.411 29.788 -0.378 RESID 45 (R): H 7.962 7.962 7.262 0.700 RESID 46 (L): N 114.591 114.591 119.524 -4.933 RESID 46 (L): HA 3.952 3.952 3.925 0.027 RESID 46 (L): CA 56.521 56.521 57.638 -1.117 RESID 46 (L): CB 43.024 43.024 41.950 1.074 RESID 46 (L): H 8.047 8.047 7.665 0.382 RESID 47 (F): N 112.891 112.891 114.857 -1.966 RESID 47 (F): HA 4.618 4.618 4.279 0.339 RESID 47 (F): CA 59.065 59.065 59.370 -0.305 RESID 47 (F): CB 41.119 41.119 39.998 1.121 RESID 47 (F): H 8.030 8.030 7.551 0.479 RESID 48 (F): N 118.885 118.885 119.062 -0.177 RESID 48 (F): HA 4.893 4.893 4.732 0.161 RESID 48 (F): CA 57.576 57.576 56.762 0.814 RESID 48 (F): CB 39.388 39.388 40.402 -1.014 RESID 48 (F): H 8.300 8.300 7.259 1.041 N HA C CA CB H RESID 21 (D): 1.971 0.096 ----- -0.639 1.973 -0.315 RESID 22 (S): 1.243 0.134 ----- -1.608 0.128 0.653 RESID 23 (S): -0.653 -0.271 ----- 0.951 -1.464 0.721 RESID 24 (D): 1.336 0.036 ----- -0.248 3.030 -0.515 RESID 25 (P): ----- -0.197 ----- 0.885 0.483 ----- RESID 26 (L): -1.418 0.006 ----- -0.349 -0.272 0.135 RESID 27 (V): -0.130 -0.124 ----- -0.772 -6.396 -0.188 RESID 28 (V): -1.294 -0.043 ----- 0.202 0.521 0.419 RESID 29 (A): -3.635 -0.132 ----- 0.248 0.697 0.273 RESID 30 (A): -2.862 -0.154 ----- 0.287 0.668 -0.003 RESID 31 (N): -1.312 -0.004 ----- 0.094 -0.740 0.138 RESID 32 (I): -3.318 -0.172 ----- -0.012 -0.142 0.003 RESID 33 (I): 0.147 -0.175 ----- 0.356 -0.781 0.313 RESID 34 (G): 0.237 ----- ----- -0.613 ----- ----- RESID 35 (I): -1.605 0.060 ----- 0.882 -0.291 -0.584 RESID 36 (L): -1.320 -0.075 ----- -0.010 0.641 0.306 RESID 37 (H): -2.236 -0.136 ----- -2.852 0.952 1.033 RESID 38 (L): -2.960 -1.246 ----- -0.114 -4.259 -0.912 RESID 39 (I): -2.804 -0.312 ----- 0.412 -0.280 0.151 RESID 40 (L): -3.453 -0.076 ----- -0.507 0.430 1.105 RESID 41 (W): -1.414 0.034 ----- 0.788 -2.451 -0.429 RESID 42 (I): -1.437 -0.181 ----- 0.932 -0.336 -0.432 RESID 43 (L): -2.912 0.046 ----- 0.392 0.577 0.614 RESID 44 (D): 0.793 0.143 ----- 1.174 2.811 0.861 RESID 45 (R): -2.929 -0.296 ----- -1.426 -0.378 0.700 RESID 46 (L): -4.933 0.027 ----- -1.117 1.074 0.382 RESID 47 (F): -1.966 0.339 ----- -0.305 1.121 0.479 RESID 48 (F): -0.177 0.161 ----- 0.814 -1.014 1.041 DATA CS_STAT_INFO N RMS: 2.185 ppm Count: 28 Average Difference: 1.412 +/- 1.698 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 30 Average Difference: 0.064 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.929 ppm Count: 29 Average Difference: 0.129 +/- 0.936 ppm DATA CS_STAT_INFO CB RMS: 1.872 ppm Count: 28 Average Difference: 0.087 +/- 1.905 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 27 Average Difference: -0.209 +/- 0.543 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 119.621 0.676 RESID 20 (N): HA 4.861 4.861 4.439 0.422 RESID 20 (N): CA 53.430 53.430 53.617 -0.187 RESID 20 (N): CB 38.831 38.831 38.278 0.553 RESID 20 (N): H 8.313 8.313 8.427 -0.114 RESID 21 (D): N 120.233 120.233 117.455 2.778 RESID 21 (D): HA 4.756 4.756 4.506 0.250 RESID 21 (D): CA 54.305 54.305 55.349 -1.044 RESID 21 (D): CB 41.911 41.911 40.618 1.293 RESID 21 (D): H 8.280 8.280 8.660 -0.380 RESID 22 (S): N 115.690 115.690 114.064 1.626 RESID 22 (S): HA 4.410 4.410 4.344 0.066 RESID 22 (S): CA 58.393 58.393 59.601 -1.208 RESID 22 (S): CB 63.850 63.850 63.607 0.243 RESID 22 (S): H 8.347 8.347 8.340 0.007 RESID 23 (S): N 115.951 115.951 115.765 0.186 RESID 23 (S): HA 4.330 4.330 4.571 -0.241 RESID 23 (S): CA 58.355 58.355 57.756 0.599 RESID 23 (S): CB 63.851 63.851 66.204 -2.353 RESID 23 (S): H 8.235 8.235 7.464 0.771 RESID 24 (D): N 124.731 124.731 123.996 0.735 RESID 24 (D): HA 4.827 4.827 4.741 0.086 RESID 24 (D): CA 52.224 52.224 53.947 -1.723 RESID 24 (D): CB 43.514 43.514 41.058 2.456 RESID 24 (D): H 7.963 7.963 8.418 -0.455 RESID 25 (P): HA 4.129 4.129 4.170 -0.041 RESID 25 (P): CA 65.502 65.502 66.097 -0.595 RESID 25 (P): CB 32.478 32.478 31.867 0.611 RESID 26 (L): N 116.951 116.951 115.603 1.348 RESID 26 (L): HA 4.054 4.054 4.074 -0.020 RESID 26 (L): CA 57.440 57.440 57.861 -0.421 RESID 26 (L): CB 41.242 41.242 41.364 -0.121 RESID 26 (L): H 8.240 8.240 8.174 0.066 RESID 27 (V): N 118.624 118.624 119.474 -0.850 RESID 27 (V): HA 3.447 3.447 3.694 -0.247 RESID 27 (V): CA 65.752 65.752 66.221 -0.469 RESID 27 (V): CB 25.152 25.152 31.135 -5.983 RESID 27 (V): H 7.218 7.218 7.600 -0.382 RESID 28 (V): N 118.219 118.219 120.339 -2.120 RESID 28 (V): HA 3.501 3.501 3.786 -0.285 RESID 28 (V): CA 66.968 66.968 64.865 2.103 RESID 28 (V): CB 31.948 31.948 31.008 0.940 RESID 28 (V): H 7.866 7.866 7.938 -0.072 RESID 29 (A): N 117.871 117.871 122.238 -4.367 RESID 29 (A): HA 3.859 3.859 3.993 -0.134 RESID 29 (A): CA 55.486 55.486 55.426 0.060 RESID 29 (A): CB 18.727 18.727 18.067 0.660 RESID 29 (A): H 8.348 8.348 8.430 -0.082 RESID 30 (A): N 118.323 118.323 120.756 -2.433 RESID 30 (A): HA 3.820 3.820 3.945 -0.125 RESID 30 (A): CA 55.509 55.509 55.305 0.204 RESID 30 (A): CB 18.958 18.958 18.247 0.711 RESID 30 (A): H 8.452 8.452 8.490 -0.038 RESID 31 (N): N 116.443 116.443 117.869 -1.426 RESID 31 (N): HA 4.470 4.470 4.419 0.051 RESID 31 (N): CA 55.964 55.964 56.287 -0.323 RESID 31 (N): CB 37.441 37.441 38.553 -1.112 RESID 31 (N): H 8.226 8.226 7.739 0.487 RESID 32 (I): N 118.219 118.219 121.346 -3.127 RESID 32 (I): HA 3.557 3.557 3.665 -0.108 RESID 32 (I): CA 65.529 65.529 65.751 -0.222 RESID 32 (I): CB 37.736 37.736 37.931 -0.195 RESID 32 (I): H 8.055 8.055 8.163 -0.108 RESID 33 (I): N 120.114 120.114 119.993 0.121 RESID 33 (I): HA 3.590 3.590 3.677 -0.087 RESID 33 (I): CA 65.111 65.111 65.642 -0.531 RESID 33 (I): CB 35.842 35.842 37.540 -1.698 RESID 33 (I): H 8.753 8.753 8.620 0.133 RESID 34 (G): N 108.895 108.895 108.370 0.525 RESID 34 (G): CA 46.649 46.649 47.230 -0.581 RESID 35 (I): N 121.351 121.351 122.917 -1.566 RESID 35 (I): HA 3.797 3.797 3.735 0.062 RESID 35 (I): CA 65.632 65.632 64.737 0.895 RESID 35 (I): CB 37.845 37.845 38.127 -0.282 RESID 35 (I): H 7.478 7.478 8.039 -0.561 RESID 36 (L): N 119.361 119.361 120.646 -1.285 RESID 36 (L): HA 3.870 3.870 3.942 -0.072 RESID 36 (L): CA 57.867 57.867 57.842 0.025 RESID 36 (L): CB 42.058 42.058 41.459 0.599 RESID 36 (L): H 8.726 8.726 8.290 0.436 RESID 37 (H): N 116.547 116.547 118.856 -2.309 RESID 37 (H): HA 4.112 4.112 4.244 -0.132 RESID 37 (H): CA 57.307 57.307 60.206 -2.899 RESID 37 (H): CB 30.893 30.893 29.933 0.960 RESID 37 (H): H 9.111 9.111 8.054 1.057 RESID 38 (L): N 117.109 117.109 120.029 -2.920 RESID 38 (L): HA 3.013 3.013 4.275 -1.262 RESID 38 (L): CA 58.434 58.434 58.469 -0.036 RESID 38 (L): CB 37.761 37.761 41.960 -4.199 RESID 38 (L): H 6.860 6.860 7.766 -0.906 RESID 39 (I): N 117.022 117.022 119.510 -2.488 RESID 39 (I): HA 3.382 3.382 3.809 -0.427 RESID 39 (I): CA 65.812 65.812 63.969 1.842 RESID 39 (I): CB 37.562 37.562 36.490 1.072 RESID 39 (I): H 7.626 7.626 7.564 0.062 RESID 40 (L): N 116.396 116.396 121.029 -4.633 RESID 40 (L): HA 4.012 4.012 4.134 -0.122 RESID 40 (L): CA 58.032 58.032 58.094 -0.062 RESID 40 (L): CB 41.947 41.947 41.690 0.257 RESID 40 (L): H 8.827 8.827 7.803 1.024 RESID 41 (W): N 119.815 119.815 121.143 -1.328 RESID 41 (W): HA 4.343 4.343 4.275 0.068 RESID 41 (W): CA 62.301 62.301 61.770 0.531 RESID 41 (W): CB 27.395 27.395 29.703 -2.308 RESID 41 (W): H 8.229 8.229 8.619 -0.390 RESID 42 (I): N 118.537 118.537 119.595 -1.058 RESID 42 (I): HA 3.051 3.051 3.171 -0.120 RESID 42 (I): CA 65.166 65.166 64.321 0.845 RESID 42 (I): CB 37.696 37.696 38.087 -0.390 RESID 42 (I): H 8.432 8.432 8.723 -0.291 RESID 43 (L): N 118.124 118.124 120.660 -2.536 RESID 43 (L): HA 4.005 4.005 3.905 0.100 RESID 43 (L): CA 58.472 58.472 57.770 0.702 RESID 43 (L): CB 41.942 41.942 41.508 0.434 RESID 43 (L): H 8.149 8.149 7.692 0.457 RESID 44 (D): N 119.401 119.401 118.948 0.453 RESID 44 (D): HA 4.580 4.580 4.405 0.175 RESID 44 (D): CA 58.165 58.165 57.755 0.409 RESID 44 (D): CB 43.647 43.647 40.905 2.742 RESID 44 (D): H 8.572 8.572 8.354 0.218 RESID 45 (R): N 115.835 115.835 118.894 -3.059 RESID 45 (R): HA 3.954 3.954 4.186 -0.232 RESID 45 (R): CA 56.437 56.437 58.308 -1.871 RESID 45 (R): CB 29.411 29.411 29.909 -0.498 RESID 45 (R): H 7.962 7.962 7.385 0.577 RESID 46 (L): N 114.591 114.591 119.465 -4.874 RESID 46 (L): HA 3.952 3.952 3.837 0.115 RESID 46 (L): CA 56.521 56.521 57.429 -0.909 RESID 46 (L): CB 43.024 43.024 41.703 1.321 RESID 46 (L): H 8.047 8.047 7.189 0.858 RESID 47 (F): N 112.891 112.891 116.576 -3.685 RESID 47 (F): HA 4.618 4.618 4.098 0.520 RESID 47 (F): CA 59.065 59.065 61.391 -2.326 RESID 47 (F): CB 41.119 41.119 39.392 1.727 RESID 47 (F): H 8.030 8.030 7.415 0.615 RESID 48 (F): N 118.885 118.885 118.015 0.870 RESID 48 (F): HA 4.893 4.893 4.660 0.233 RESID 48 (F): CA 57.576 57.576 57.093 0.483 RESID 48 (F): CB 39.388 39.388 40.175 -0.787 RESID 48 (F): H 8.300 8.300 7.745 0.555 N HA C CA CB H RESID 21 (D): 2.778 0.250 ----- -1.044 1.293 -0.380 RESID 22 (S): 1.626 0.066 ----- -1.208 0.243 0.007 RESID 23 (S): 0.186 -0.241 ----- 0.599 -2.353 0.771 RESID 24 (D): 0.735 0.086 ----- -1.723 2.456 -0.455 RESID 25 (P): ----- -0.041 ----- -0.595 0.611 ----- RESID 26 (L): 1.348 -0.020 ----- -0.421 -0.121 0.066 RESID 27 (V): -0.850 -0.247 ----- -0.469 -5.983 -0.382 RESID 28 (V): -2.120 -0.285 ----- 2.103 0.940 -0.072 RESID 29 (A): -4.367 -0.134 ----- 0.060 0.660 -0.082 RESID 30 (A): -2.433 -0.125 ----- 0.204 0.711 -0.038 RESID 31 (N): -1.426 0.051 ----- -0.323 -1.112 0.487 RESID 32 (I): -3.127 -0.108 ----- -0.222 -0.195 -0.108 RESID 33 (I): 0.121 -0.087 ----- -0.531 -1.698 0.133 RESID 34 (G): 0.525 ----- ----- -0.581 ----- ----- RESID 35 (I): -1.566 0.062 ----- 0.895 -0.282 -0.561 RESID 36 (L): -1.285 -0.072 ----- 0.025 0.599 0.436 RESID 37 (H): -2.309 -0.132 ----- -2.899 0.960 1.057 RESID 38 (L): -2.920 -1.262 ----- -0.036 -4.199 -0.906 RESID 39 (I): -2.488 -0.427 ----- 1.842 1.072 0.062 RESID 40 (L): -4.633 -0.122 ----- -0.062 0.257 1.024 RESID 41 (W): -1.328 0.068 ----- 0.531 -2.308 -0.390 RESID 42 (I): -1.058 -0.120 ----- 0.845 -0.390 -0.291 RESID 43 (L): -2.536 0.100 ----- 0.702 0.434 0.457 RESID 44 (D): 0.453 0.175 ----- 0.409 2.742 0.218 RESID 45 (R): -3.059 -0.232 ----- -1.871 -0.498 0.577 RESID 46 (L): -4.874 0.115 ----- -0.909 1.321 0.858 RESID 47 (F): -3.685 0.520 ----- -2.326 1.727 0.615 RESID 48 (F): 0.870 0.233 ----- 0.483 -0.787 0.555 DATA CS_STAT_INFO N RMS: 2.376 ppm Count: 28 Average Difference: 1.312 +/- 2.017 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 30 Average Difference: 0.039 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 29 Average Difference: 0.231 +/- 1.111 ppm DATA CS_STAT_INFO CB RMS: 1.840 ppm Count: 28 Average Difference: 0.120 +/- 1.869 ppm DATA CS_STAT_INFO HN RMS: 0.514 ppm Count: 27 Average Difference: -0.131 +/- 0.506 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 122.172 -1.875 RESID 20 (N): HA 4.861 4.861 4.856 0.005 RESID 20 (N): CA 53.430 53.430 53.764 -0.334 RESID 20 (N): CB 38.831 38.831 39.459 -0.628 RESID 20 (N): H 8.313 8.313 8.107 0.206 RESID 21 (D): N 120.233 120.233 122.557 -2.324 RESID 21 (D): HA 4.756 4.756 4.612 0.144 RESID 21 (D): CA 54.305 54.305 53.998 0.307 RESID 21 (D): CB 41.911 41.911 40.733 1.178 RESID 21 (D): H 8.280 8.280 8.679 -0.399 RESID 22 (S): N 115.690 115.690 116.299 -0.609 RESID 22 (S): HA 4.410 4.410 4.279 0.131 RESID 22 (S): CA 58.393 58.393 60.276 -1.883 RESID 22 (S): CB 63.850 63.850 63.626 0.224 RESID 22 (S): H 8.347 8.347 8.094 0.253 RESID 23 (S): N 115.951 115.951 115.787 0.164 RESID 23 (S): HA 4.330 4.330 4.537 -0.207 RESID 23 (S): CA 58.355 58.355 57.560 0.795 RESID 23 (S): CB 63.851 63.851 64.382 -0.531 RESID 23 (S): H 8.235 8.235 7.718 0.517 RESID 24 (D): N 124.731 124.731 128.306 -3.575 RESID 24 (D): HA 4.827 4.827 4.828 -0.001 RESID 24 (D): CA 52.224 52.224 52.535 -0.311 RESID 24 (D): CB 43.514 43.514 40.260 3.254 RESID 24 (D): H 7.963 7.963 8.455 -0.492 RESID 25 (P): HA 4.129 4.129 4.167 -0.038 RESID 25 (P): CA 65.502 65.502 65.823 -0.321 RESID 25 (P): CB 32.478 32.478 31.870 0.608 RESID 26 (L): N 116.951 116.951 116.460 0.491 RESID 26 (L): HA 4.054 4.054 4.152 -0.098 RESID 26 (L): CA 57.440 57.440 57.929 -0.489 RESID 26 (L): CB 41.242 41.242 40.781 0.461 RESID 26 (L): H 8.240 8.240 8.306 -0.066 RESID 27 (V): N 118.624 118.624 119.512 -0.888 RESID 27 (V): HA 3.447 3.447 3.666 -0.219 RESID 27 (V): CA 65.752 65.752 66.662 -0.910 RESID 27 (V): CB 25.152 25.152 31.112 -5.960 RESID 27 (V): H 7.218 7.218 7.690 -0.472 RESID 28 (V): N 118.219 118.219 119.931 -1.712 RESID 28 (V): HA 3.501 3.501 3.654 -0.153 RESID 28 (V): CA 66.968 66.968 65.909 1.060 RESID 28 (V): CB 31.948 31.948 31.498 0.450 RESID 28 (V): H 7.866 7.866 7.737 0.129 RESID 29 (A): N 117.871 117.871 122.049 -4.178 RESID 29 (A): HA 3.859 3.859 3.940 -0.081 RESID 29 (A): CA 55.486 55.486 55.465 0.021 RESID 29 (A): CB 18.727 18.727 17.978 0.749 RESID 29 (A): H 8.348 8.348 8.512 -0.164 RESID 30 (A): N 118.323 118.323 120.720 -2.397 RESID 30 (A): HA 3.820 3.820 3.966 -0.146 RESID 30 (A): CA 55.509 55.509 55.158 0.351 RESID 30 (A): CB 18.958 18.958 18.315 0.643 RESID 30 (A): H 8.452 8.452 8.493 -0.041 RESID 31 (N): N 116.443 116.443 117.571 -1.128 RESID 31 (N): HA 4.470 4.470 4.488 -0.018 RESID 31 (N): CA 55.964 55.964 55.898 0.066 RESID 31 (N): CB 37.441 37.441 38.497 -1.056 RESID 31 (N): H 8.226 8.226 7.730 0.496 RESID 32 (I): N 118.219 118.219 120.819 -2.600 RESID 32 (I): HA 3.557 3.557 3.657 -0.100 RESID 32 (I): CA 65.529 65.529 65.737 -0.208 RESID 32 (I): CB 37.736 37.736 37.988 -0.252 RESID 32 (I): H 8.055 8.055 8.338 -0.283 RESID 33 (I): N 120.114 120.114 119.906 0.208 RESID 33 (I): HA 3.590 3.590 3.683 -0.093 RESID 33 (I): CA 65.111 65.111 65.569 -0.458 RESID 33 (I): CB 35.842 35.842 37.541 -1.699 RESID 33 (I): H 8.753 8.753 8.351 0.402 RESID 34 (G): N 108.895 108.895 108.405 0.490 RESID 34 (G): CA 46.649 46.649 47.197 -0.548 RESID 35 (I): N 121.351 121.351 122.920 -1.569 RESID 35 (I): HA 3.797 3.797 3.741 0.056 RESID 35 (I): CA 65.632 65.632 64.931 0.701 RESID 35 (I): CB 37.845 37.845 38.193 -0.348 RESID 35 (I): H 7.478 7.478 8.236 -0.758 RESID 36 (L): N 119.361 119.361 120.646 -1.285 RESID 36 (L): HA 3.870 3.870 3.870 0.000 RESID 36 (L): CA 57.867 57.867 58.261 -0.394 RESID 36 (L): CB 42.058 42.058 41.861 0.197 RESID 36 (L): H 8.726 8.726 8.280 0.446 RESID 37 (H): N 116.547 116.547 118.744 -2.197 RESID 37 (H): HA 4.112 4.112 4.228 -0.116 RESID 37 (H): CA 57.307 57.307 60.169 -2.862 RESID 37 (H): CB 30.893 30.893 29.971 0.922 RESID 37 (H): H 9.111 9.111 7.956 1.155 RESID 38 (L): N 117.109 117.109 120.029 -2.920 RESID 38 (L): HA 3.013 3.013 4.234 -1.221 RESID 38 (L): CA 58.434 58.434 58.463 -0.029 RESID 38 (L): CB 37.761 37.761 41.996 -4.235 RESID 38 (L): H 6.860 6.860 7.754 -0.894 RESID 39 (I): N 117.022 117.022 119.738 -2.716 RESID 39 (I): HA 3.382 3.382 3.638 -0.256 RESID 39 (I): CA 65.812 65.812 65.617 0.195 RESID 39 (I): CB 37.562 37.562 37.766 -0.204 RESID 39 (I): H 7.626 7.626 7.495 0.131 RESID 40 (L): N 116.396 116.396 119.395 -2.999 RESID 40 (L): HA 4.012 4.012 3.977 0.035 RESID 40 (L): CA 58.032 58.032 57.905 0.127 RESID 40 (L): CB 41.947 41.947 41.535 0.412 RESID 40 (L): H 8.827 8.827 7.529 1.298 RESID 41 (W): N 119.815 119.815 121.460 -1.645 RESID 41 (W): HA 4.343 4.343 4.399 -0.056 RESID 41 (W): CA 62.301 62.301 61.267 1.034 RESID 41 (W): CB 27.395 27.395 29.724 -2.329 RESID 41 (W): H 8.229 8.229 8.549 -0.320 RESID 42 (I): N 118.537 118.537 119.849 -1.312 RESID 42 (I): HA 3.051 3.051 3.314 -0.263 RESID 42 (I): CA 65.166 65.166 65.498 -0.332 RESID 42 (I): CB 37.696 37.696 37.985 -0.289 RESID 42 (I): H 8.432 8.432 8.721 -0.289 RESID 43 (L): N 118.124 118.124 119.575 -1.451 RESID 43 (L): HA 4.005 4.005 3.911 0.094 RESID 43 (L): CA 58.472 58.472 57.978 0.494 RESID 43 (L): CB 41.942 41.942 41.496 0.446 RESID 43 (L): H 8.149 8.149 7.457 0.692 RESID 44 (D): N 119.401 119.401 118.439 0.962 RESID 44 (D): HA 4.580 4.580 4.471 0.109 RESID 44 (D): CA 58.165 58.165 56.935 1.230 RESID 44 (D): CB 43.647 43.647 40.238 3.409 RESID 44 (D): H 8.572 8.572 7.640 0.932 RESID 45 (R): N 115.835 115.835 120.131 -4.296 RESID 45 (R): HA 3.954 3.954 4.081 -0.127 RESID 45 (R): CA 56.437 56.437 58.576 -2.139 RESID 45 (R): CB 29.411 29.411 29.751 -0.340 RESID 45 (R): H 7.962 7.962 7.271 0.691 RESID 46 (L): N 114.591 114.591 119.236 -4.645 RESID 46 (L): HA 3.952 3.952 3.947 0.005 RESID 46 (L): CA 56.521 56.521 57.260 -0.739 RESID 46 (L): CB 43.024 43.024 42.102 0.922 RESID 46 (L): H 8.047 8.047 7.410 0.637 RESID 47 (F): N 112.891 112.891 115.187 -2.296 RESID 47 (F): HA 4.618 4.618 4.243 0.375 RESID 47 (F): CA 59.065 59.065 59.238 -0.173 RESID 47 (F): CB 41.119 41.119 39.364 1.755 RESID 47 (F): H 8.030 8.030 7.628 0.402 RESID 48 (F): N 118.885 118.885 118.011 0.874 RESID 48 (F): HA 4.893 4.893 4.684 0.209 RESID 48 (F): CA 57.576 57.576 56.580 0.996 RESID 48 (F): CB 39.388 39.388 40.167 -0.779 RESID 48 (F): H 8.300 8.300 7.316 0.984 N HA C CA CB H RESID 21 (D): -2.324 0.144 ----- 0.307 1.178 -0.399 RESID 22 (S): -0.609 0.131 ----- -1.883 0.224 0.253 RESID 23 (S): 0.164 -0.207 ----- 0.795 -0.531 0.517 RESID 24 (D): -3.575 -0.001 ----- -0.311 3.254 -0.492 RESID 25 (P): ----- -0.038 ----- -0.321 0.608 ----- RESID 26 (L): 0.491 -0.098 ----- -0.489 0.461 -0.066 RESID 27 (V): -0.888 -0.219 ----- -0.910 -5.960 -0.472 RESID 28 (V): -1.712 -0.153 ----- 1.060 0.450 0.129 RESID 29 (A): -4.178 -0.081 ----- 0.021 0.749 -0.164 RESID 30 (A): -2.397 -0.146 ----- 0.351 0.643 -0.041 RESID 31 (N): -1.128 -0.018 ----- 0.066 -1.056 0.496 RESID 32 (I): -2.600 -0.100 ----- -0.208 -0.252 -0.283 RESID 33 (I): 0.208 -0.093 ----- -0.458 -1.699 0.402 RESID 34 (G): 0.490 ----- ----- -0.548 ----- ----- RESID 35 (I): -1.569 0.056 ----- 0.701 -0.348 -0.758 RESID 36 (L): -1.285 0.000 ----- -0.394 0.197 0.446 RESID 37 (H): -2.197 -0.116 ----- -2.862 0.922 1.155 RESID 38 (L): -2.920 -1.221 ----- -0.029 -4.235 -0.894 RESID 39 (I): -2.716 -0.256 ----- 0.195 -0.204 0.131 RESID 40 (L): -2.999 0.035 ----- 0.127 0.412 1.298 RESID 41 (W): -1.645 -0.056 ----- 1.034 -2.329 -0.320 RESID 42 (I): -1.312 -0.263 ----- -0.332 -0.289 -0.289 RESID 43 (L): -1.451 0.094 ----- 0.494 0.446 0.692 RESID 44 (D): 0.962 0.109 ----- 1.230 3.409 0.932 RESID 45 (R): -4.296 -0.127 ----- -2.139 -0.340 0.691 RESID 46 (L): -4.645 0.005 ----- -0.739 0.922 0.637 RESID 47 (F): -2.296 0.375 ----- -0.173 1.755 0.402 RESID 48 (F): 0.874 0.209 ----- 0.996 -0.779 0.984 DATA CS_STAT_INFO N RMS: 2.275 ppm Count: 28 Average Difference: 1.694 +/- 1.547 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 30 Average Difference: 0.057 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.936 ppm Count: 29 Average Difference: 0.164 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 1.844 ppm Count: 28 Average Difference: 0.108 +/- 1.874 ppm DATA CS_STAT_INFO HN RMS: 0.599 ppm Count: 27 Average Difference: -0.192 +/- 0.578 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 122.170 -1.873 RESID 20 (N): HA 4.861 4.861 4.551 0.310 RESID 20 (N): CA 53.430 53.430 55.052 -1.622 RESID 20 (N): CB 38.831 38.831 38.126 0.706 RESID 20 (N): H 8.313 8.313 8.667 -0.354 RESID 21 (D): N 120.233 120.233 119.489 0.744 RESID 21 (D): HA 4.756 4.756 4.522 0.234 RESID 21 (D): CA 54.305 54.305 56.442 -2.137 RESID 21 (D): CB 41.911 41.911 40.758 1.153 RESID 21 (D): H 8.280 8.280 8.464 -0.184 RESID 22 (S): N 115.690 115.690 114.337 1.353 RESID 22 (S): HA 4.410 4.410 4.258 0.152 RESID 22 (S): CA 58.393 58.393 60.007 -1.614 RESID 22 (S): CB 63.850 63.850 63.373 0.477 RESID 22 (S): H 8.347 8.347 7.906 0.441 RESID 23 (S): N 115.951 115.951 118.449 -2.498 RESID 23 (S): HA 4.330 4.330 4.071 0.259 RESID 23 (S): CA 58.355 58.355 59.262 -0.907 RESID 23 (S): CB 63.851 63.851 62.911 0.940 RESID 23 (S): H 8.235 8.235 7.763 0.472 RESID 24 (D): N 124.731 124.731 125.556 -0.825 RESID 24 (D): HA 4.827 4.827 4.628 0.199 RESID 24 (D): CA 52.224 52.224 53.924 -1.700 RESID 24 (D): CB 43.514 43.514 41.168 2.346 RESID 24 (D): H 7.963 7.963 8.575 -0.612 RESID 25 (P): HA 4.129 4.129 4.322 -0.193 RESID 25 (P): CA 65.502 65.502 65.179 0.323 RESID 25 (P): CB 32.478 32.478 32.110 0.368 RESID 26 (L): N 116.951 116.951 118.398 -1.447 RESID 26 (L): HA 4.054 4.054 4.049 0.005 RESID 26 (L): CA 57.440 57.440 57.958 -0.518 RESID 26 (L): CB 41.242 41.242 41.302 -0.060 RESID 26 (L): H 8.240 8.240 8.158 0.082 RESID 27 (V): N 118.624 118.624 118.745 -0.121 RESID 27 (V): HA 3.447 3.447 3.701 -0.254 RESID 27 (V): CA 65.752 65.752 66.064 -0.312 RESID 27 (V): CB 25.152 25.152 31.225 -6.073 RESID 27 (V): H 7.218 7.218 7.428 -0.210 RESID 28 (V): N 118.219 118.219 119.987 -1.768 RESID 28 (V): HA 3.501 3.501 3.821 -0.320 RESID 28 (V): CA 66.968 66.968 66.135 0.833 RESID 28 (V): CB 31.948 31.948 30.899 1.049 RESID 28 (V): H 7.866 7.866 7.331 0.535 RESID 29 (A): N 117.871 117.871 121.641 -3.770 RESID 29 (A): HA 3.859 3.859 4.026 -0.167 RESID 29 (A): CA 55.486 55.486 55.157 0.329 RESID 29 (A): CB 18.727 18.727 18.136 0.591 RESID 29 (A): H 8.348 8.348 8.525 -0.177 RESID 30 (A): N 118.323 118.323 121.787 -3.464 RESID 30 (A): HA 3.820 3.820 3.884 -0.064 RESID 30 (A): CA 55.509 55.509 55.483 0.026 RESID 30 (A): CB 18.958 18.958 18.122 0.836 RESID 30 (A): H 8.452 8.452 8.365 0.087 RESID 31 (N): N 116.443 116.443 116.647 -0.204 RESID 31 (N): HA 4.470 4.470 4.428 0.042 RESID 31 (N): CA 55.964 55.964 55.986 -0.022 RESID 31 (N): CB 37.441 37.441 38.113 -0.672 RESID 31 (N): H 8.226 8.226 7.803 0.423 RESID 32 (I): N 118.219 118.219 122.077 -3.858 RESID 32 (I): HA 3.557 3.557 3.741 -0.184 RESID 32 (I): CA 65.529 65.529 65.160 0.369 RESID 32 (I): CB 37.736 37.736 37.815 -0.079 RESID 32 (I): H 8.055 8.055 7.543 0.512 RESID 33 (I): N 120.114 120.114 119.947 0.167 RESID 33 (I): HA 3.590 3.590 3.749 -0.159 RESID 33 (I): CA 65.111 65.111 64.906 0.205 RESID 33 (I): CB 35.842 35.842 36.625 -0.783 RESID 33 (I): H 8.753 8.753 8.854 -0.101 RESID 34 (G): N 108.895 108.895 108.541 0.354 RESID 34 (G): CA 46.649 46.649 47.198 -0.549 RESID 35 (I): N 121.351 121.351 123.046 -1.695 RESID 35 (I): HA 3.797 3.797 3.732 0.065 RESID 35 (I): CA 65.632 65.632 64.795 0.837 RESID 35 (I): CB 37.845 37.845 38.134 -0.289 RESID 35 (I): H 7.478 7.478 8.193 -0.715 RESID 36 (L): N 119.361 119.361 120.654 -1.293 RESID 36 (L): HA 3.870 3.870 3.934 -0.064 RESID 36 (L): CA 57.867 57.867 57.897 -0.030 RESID 36 (L): CB 42.058 42.058 41.407 0.651 RESID 36 (L): H 8.726 8.726 8.445 0.281 RESID 37 (H): N 116.547 116.547 118.766 -2.219 RESID 37 (H): HA 4.112 4.112 4.241 -0.129 RESID 37 (H): CA 57.307 57.307 60.140 -2.833 RESID 37 (H): CB 30.893 30.893 29.943 0.950 RESID 37 (H): H 9.111 9.111 8.017 1.094 RESID 38 (L): N 117.109 117.109 120.081 -2.972 RESID 38 (L): HA 3.013 3.013 4.247 -1.234 RESID 38 (L): CA 58.434 58.434 58.526 -0.092 RESID 38 (L): CB 37.761 37.761 42.011 -4.250 RESID 38 (L): H 6.860 6.860 7.799 -0.939 RESID 39 (I): N 117.022 117.022 119.799 -2.777 RESID 39 (I): HA 3.382 3.382 3.692 -0.309 RESID 39 (I): CA 65.812 65.812 65.347 0.465 RESID 39 (I): CB 37.562 37.562 37.724 -0.162 RESID 39 (I): H 7.626 7.626 7.499 0.127 RESID 40 (L): N 116.396 116.396 119.477 -3.081 RESID 40 (L): HA 4.012 4.012 4.037 -0.025 RESID 40 (L): CA 58.032 58.032 57.851 0.181 RESID 40 (L): CB 41.947 41.947 40.955 0.992 RESID 40 (L): H 8.827 8.827 7.699 1.128 RESID 41 (W): N 119.815 119.815 121.642 -1.827 RESID 41 (W): HA 4.343 4.343 4.286 0.057 RESID 41 (W): CA 62.301 62.301 61.598 0.703 RESID 41 (W): CB 27.395 27.395 29.766 -2.371 RESID 41 (W): H 8.229 8.229 8.632 -0.403 RESID 42 (I): N 118.537 118.537 120.354 -1.817 RESID 42 (I): HA 3.051 3.051 3.200 -0.149 RESID 42 (I): CA 65.166 65.166 64.570 0.595 RESID 42 (I): CB 37.696 37.696 38.064 -0.368 RESID 42 (I): H 8.432 8.432 8.776 -0.344 RESID 43 (L): N 118.124 118.124 120.700 -2.576 RESID 43 (L): HA 4.005 4.005 3.876 0.129 RESID 43 (L): CA 58.472 58.472 57.792 0.680 RESID 43 (L): CB 41.942 41.942 40.324 1.618 RESID 43 (L): H 8.149 8.149 7.474 0.675 RESID 44 (D): N 119.401 119.401 119.093 0.308 RESID 44 (D): HA 4.580 4.580 4.104 0.476 RESID 44 (D): CA 58.165 58.165 57.287 0.878 RESID 44 (D): CB 43.647 43.647 40.620 3.027 RESID 44 (D): H 8.572 8.572 7.647 0.925 RESID 45 (R): N 115.835 115.835 120.266 -4.431 RESID 45 (R): HA 3.954 3.954 4.117 -0.163 RESID 45 (R): CA 56.437 56.437 58.849 -2.412 RESID 45 (R): CB 29.411 29.411 29.787 -0.376 RESID 45 (R): H 7.962 7.962 7.305 0.657 RESID 46 (L): N 114.591 114.591 119.748 -5.157 RESID 46 (L): HA 3.952 3.952 3.929 0.023 RESID 46 (L): CA 56.521 56.521 57.372 -0.851 RESID 46 (L): CB 43.024 43.024 42.067 0.957 RESID 46 (L): H 8.047 8.047 7.659 0.388 RESID 47 (F): N 112.891 112.891 116.617 -3.726 RESID 47 (F): HA 4.618 4.618 3.886 0.732 RESID 47 (F): CA 59.065 59.065 60.854 -1.789 RESID 47 (F): CB 41.119 41.119 38.731 2.388 RESID 47 (F): H 8.030 8.030 7.693 0.337 RESID 48 (F): N 118.885 118.885 115.423 3.462 RESID 48 (F): HA 4.893 4.893 4.730 0.163 RESID 48 (F): CA 57.576 57.576 55.768 1.808 RESID 48 (F): CB 39.388 39.388 40.822 -1.434 RESID 48 (F): H 8.300 8.300 7.955 0.345 N HA C CA CB H RESID 21 (D): 0.744 0.234 ----- -2.137 1.153 -0.184 RESID 22 (S): 1.353 0.152 ----- -1.614 0.477 0.441 RESID 23 (S): -2.498 0.259 ----- -0.907 0.940 0.472 RESID 24 (D): -0.825 0.199 ----- -1.700 2.346 -0.612 RESID 25 (P): ----- -0.193 ----- 0.323 0.368 ----- RESID 26 (L): -1.447 0.005 ----- -0.518 -0.060 0.082 RESID 27 (V): -0.121 -0.254 ----- -0.312 -6.073 -0.210 RESID 28 (V): -1.768 -0.320 ----- 0.833 1.049 0.535 RESID 29 (A): -3.770 -0.167 ----- 0.329 0.591 -0.177 RESID 30 (A): -3.464 -0.064 ----- 0.026 0.836 0.087 RESID 31 (N): -0.204 0.042 ----- -0.022 -0.672 0.423 RESID 32 (I): -3.858 -0.184 ----- 0.369 -0.079 0.512 RESID 33 (I): 0.167 -0.159 ----- 0.205 -0.783 -0.101 RESID 34 (G): 0.354 ----- ----- -0.549 ----- ----- RESID 35 (I): -1.695 0.065 ----- 0.837 -0.289 -0.715 RESID 36 (L): -1.293 -0.064 ----- -0.030 0.651 0.281 RESID 37 (H): -2.219 -0.129 ----- -2.833 0.950 1.094 RESID 38 (L): -2.972 -1.234 ----- -0.092 -4.250 -0.939 RESID 39 (I): -2.777 -0.309 ----- 0.465 -0.162 0.127 RESID 40 (L): -3.081 -0.025 ----- 0.181 0.992 1.128 RESID 41 (W): -1.827 0.057 ----- 0.703 -2.371 -0.403 RESID 42 (I): -1.817 -0.149 ----- 0.595 -0.368 -0.344 RESID 43 (L): -2.576 0.129 ----- 0.680 1.618 0.675 RESID 44 (D): 0.308 0.476 ----- 0.878 3.027 0.925 RESID 45 (R): -4.431 -0.163 ----- -2.412 -0.376 0.657 RESID 46 (L): -5.157 0.023 ----- -0.851 0.957 0.388 RESID 47 (F): -3.726 0.732 ----- -1.789 2.388 0.337 RESID 48 (F): 3.462 0.163 ----- 1.808 -1.434 0.345 DATA CS_STAT_INFO N RMS: 2.538 ppm Count: 28 Average Difference: 1.679 +/- 1.938 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 30 Average Difference: 0.009 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.165 ppm Count: 29 Average Difference: 0.316 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.847 ppm Count: 28 Average Difference: -0.076 +/- 1.879 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 27 Average Difference: -0.166 +/- 0.534 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 20 (N): N 120.297 120.297 118.460 1.837 RESID 20 (N): HA 4.861 4.861 5.155 -0.294 RESID 20 (N): CA 53.430 53.430 53.461 -0.031 RESID 20 (N): CB 38.831 38.831 38.946 -0.114 RESID 20 (N): H 8.313 8.313 8.441 -0.128 RESID 21 (D): N 120.233 120.233 120.384 -0.151 RESID 21 (D): HA 4.756 4.756 4.496 0.260 RESID 21 (D): CA 54.305 54.305 56.336 -2.031 RESID 21 (D): CB 41.911 41.911 40.764 1.147 RESID 21 (D): H 8.280 8.280 8.380 -0.100 RESID 22 (S): N 115.690 115.690 114.506 1.184 RESID 22 (S): HA 4.410 4.410 4.308 0.102 RESID 22 (S): CA 58.393 58.393 60.082 -1.689 RESID 22 (S): CB 63.850 63.850 63.633 0.217 RESID 22 (S): H 8.347 8.347 8.461 -0.114 RESID 23 (S): N 115.951 115.951 114.943 1.008 RESID 23 (S): HA 4.330 4.330 4.521 -0.191 RESID 23 (S): CA 58.355 58.355 57.538 0.817 RESID 23 (S): CB 63.851 63.851 64.162 -0.311 RESID 23 (S): H 8.235 8.235 7.678 0.557 RESID 24 (D): N 124.731 124.731 127.792 -3.061 RESID 24 (D): HA 4.827 4.827 4.652 0.175 RESID 24 (D): CA 52.224 52.224 54.940 -2.716 RESID 24 (D): CB 43.514 43.514 41.256 2.258 RESID 24 (D): H 7.963 7.963 8.741 -0.778 RESID 25 (P): HA 4.129 4.129 4.336 -0.207 RESID 25 (P): CA 65.502 65.502 64.838 0.664 RESID 25 (P): CB 32.478 32.478 32.048 0.430 RESID 26 (L): N 116.951 116.951 120.335 -3.384 RESID 26 (L): HA 4.054 4.054 4.109 -0.055 RESID 26 (L): CA 57.440 57.440 57.851 -0.411 RESID 26 (L): CB 41.242 41.242 41.513 -0.271 RESID 26 (L): H 8.240 8.240 8.073 0.167 RESID 27 (V): N 118.624 118.624 116.175 2.449 RESID 27 (V): HA 3.447 3.447 3.710 -0.263 RESID 27 (V): CA 65.752 65.752 65.787 -0.035 RESID 27 (V): CB 25.152 25.152 31.165 -6.013 RESID 27 (V): H 7.218 7.218 7.389 -0.171 RESID 28 (V): N 118.219 118.219 120.877 -2.658 RESID 28 (V): HA 3.501 3.501 3.541 -0.040 RESID 28 (V): CA 66.968 66.968 66.686 0.282 RESID 28 (V): CB 31.948 31.948 31.157 0.791 RESID 28 (V): H 7.866 7.866 7.402 0.464 RESID 29 (A): N 117.871 117.871 121.277 -3.406 RESID 29 (A): HA 3.859 3.859 3.982 -0.123 RESID 29 (A): CA 55.486 55.486 55.161 0.325 RESID 29 (A): CB 18.727 18.727 18.011 0.716 RESID 29 (A): H 8.348 8.348 7.894 0.454 RESID 30 (A): N 118.323 118.323 121.086 -2.763 RESID 30 (A): HA 3.820 3.820 3.951 -0.131 RESID 30 (A): CA 55.509 55.509 55.226 0.283 RESID 30 (A): CB 18.958 18.958 18.197 0.761 RESID 30 (A): H 8.452 8.452 7.905 0.547 RESID 31 (N): N 116.443 116.443 117.621 -1.178 RESID 31 (N): HA 4.470 4.470 4.462 0.008 RESID 31 (N): CA 55.964 55.964 56.012 -0.048 RESID 31 (N): CB 37.441 37.441 38.182 -0.741 RESID 31 (N): H 8.226 8.226 7.724 0.502 RESID 32 (I): N 118.219 118.219 121.160 -2.941 RESID 32 (I): HA 3.557 3.557 3.711 -0.154 RESID 32 (I): CA 65.529 65.529 65.537 -0.008 RESID 32 (I): CB 37.736 37.736 37.922 -0.186 RESID 32 (I): H 8.055 8.055 7.651 0.404 RESID 33 (I): N 120.114 120.114 119.965 0.149 RESID 33 (I): HA 3.590 3.590 3.658 -0.068 RESID 33 (I): CA 65.111 65.111 65.646 -0.535 RESID 33 (I): CB 35.842 35.842 37.519 -1.677 RESID 33 (I): H 8.753 8.753 8.397 0.356 RESID 34 (G): N 108.895 108.895 108.199 0.696 RESID 34 (G): CA 46.649 46.649 47.234 -0.585 RESID 35 (I): N 121.351 121.351 122.953 -1.602 RESID 35 (I): HA 3.797 3.797 3.700 0.097 RESID 35 (I): CA 65.632 65.632 64.906 0.727 RESID 35 (I): CB 37.845 37.845 38.024 -0.179 RESID 35 (I): H 7.478 7.478 7.703 -0.225 RESID 36 (L): N 119.361 119.361 119.499 -0.138 RESID 36 (L): HA 3.870 3.870 3.868 0.002 RESID 36 (L): CA 57.867 57.867 58.142 -0.274 RESID 36 (L): CB 42.058 42.058 41.390 0.668 RESID 36 (L): H 8.726 8.726 8.076 0.650 RESID 37 (H): N 116.547 116.547 119.128 -2.581 RESID 37 (H): HA 4.112 4.112 4.246 -0.134 RESID 37 (H): CA 57.307 57.307 60.181 -2.873 RESID 37 (H): CB 30.893 30.893 30.031 0.862 RESID 37 (H): H 9.111 9.111 7.982 1.129 RESID 38 (L): N 117.109 117.109 119.934 -2.825 RESID 38 (L): HA 3.013 3.013 4.251 -1.238 RESID 38 (L): CA 58.434 58.434 58.510 -0.076 RESID 38 (L): CB 37.761 37.761 42.009 -4.248 RESID 38 (L): H 6.860 6.860 7.761 -0.901 RESID 39 (I): N 117.022 117.022 119.930 -2.908 RESID 39 (I): HA 3.382 3.382 3.678 -0.296 RESID 39 (I): CA 65.812 65.812 65.426 0.386 RESID 39 (I): CB 37.562 37.562 37.730 -0.168 RESID 39 (I): H 7.626 7.626 7.479 0.147 RESID 40 (L): N 116.396 116.396 119.596 -3.200 RESID 40 (L): HA 4.012 4.012 4.089 -0.077 RESID 40 (L): CA 58.032 58.032 58.483 -0.451 RESID 40 (L): CB 41.947 41.947 41.368 0.579 RESID 40 (L): H 8.827 8.827 7.745 1.082 RESID 41 (W): N 119.815 119.815 121.181 -1.366 RESID 41 (W): HA 4.343 4.343 4.278 0.065 RESID 41 (W): CA 62.301 62.301 61.895 0.406 RESID 41 (W): CB 27.395 27.395 29.675 -2.280 RESID 41 (W): H 8.229 8.229 8.606 -0.377 RESID 42 (I): N 118.537 118.537 119.966 -1.429 RESID 42 (I): HA 3.051 3.051 3.191 -0.140 RESID 42 (I): CA 65.166 65.166 64.480 0.686 RESID 42 (I): CB 37.696 37.696 38.155 -0.459 RESID 42 (I): H 8.432 8.432 8.865 -0.433 RESID 43 (L): N 118.124 118.124 120.983 -2.859 RESID 43 (L): HA 4.005 4.005 3.918 0.087 RESID 43 (L): CA 58.472 58.472 58.457 0.015 RESID 43 (L): CB 41.942 41.942 41.762 0.180 RESID 43 (L): H 8.149 8.149 7.866 0.283 RESID 44 (D): N 119.401 119.401 119.198 0.203 RESID 44 (D): HA 4.580 4.580 4.363 0.217 RESID 44 (D): CA 58.165 58.165 57.481 0.684 RESID 44 (D): CB 43.647 43.647 40.593 3.054 RESID 44 (D): H 8.572 8.572 8.077 0.495 RESID 45 (R): N 115.835 115.835 118.661 -2.826 RESID 45 (R): HA 3.954 3.954 4.338 -0.384 RESID 45 (R): CA 56.437 56.437 57.650 -1.213 RESID 45 (R): CB 29.411 29.411 29.950 -0.539 RESID 45 (R): H 7.962 7.962 7.334 0.628 RESID 46 (L): N 114.591 114.591 120.686 -6.095 RESID 46 (L): HA 3.952 3.952 3.954 -0.002 RESID 46 (L): CA 56.521 56.521 57.846 -1.325 RESID 46 (L): CB 43.024 43.024 41.993 1.031 RESID 46 (L): H 8.047 8.047 7.783 0.264 RESID 47 (F): N 112.891 112.891 115.289 -2.398 RESID 47 (F): HA 4.618 4.618 4.344 0.274 RESID 47 (F): CA 59.065 59.065 61.483 -2.418 RESID 47 (F): CB 41.119 41.119 40.047 1.072 RESID 47 (F): H 8.030 8.030 7.690 0.340 RESID 48 (F): N 118.885 118.885 117.302 1.583 RESID 48 (F): HA 4.893 4.893 4.739 0.153 RESID 48 (F): CA 57.576 57.576 57.348 0.228 RESID 48 (F): CB 39.388 39.388 40.555 -1.167 RESID 48 (F): H 8.300 8.300 8.066 0.234 N HA C CA CB H RESID 21 (D): -0.151 0.260 ----- -2.031 1.147 -0.100 RESID 22 (S): 1.184 0.102 ----- -1.689 0.217 -0.114 RESID 23 (S): 1.008 -0.191 ----- 0.817 -0.311 0.557 RESID 24 (D): -3.061 0.175 ----- -2.716 2.258 -0.778 RESID 25 (P): ----- -0.207 ----- 0.664 0.430 ----- RESID 26 (L): -3.384 -0.055 ----- -0.411 -0.271 0.167 RESID 27 (V): 2.449 -0.263 ----- -0.035 -6.013 -0.171 RESID 28 (V): -2.658 -0.040 ----- 0.282 0.791 0.464 RESID 29 (A): -3.406 -0.123 ----- 0.325 0.716 0.454 RESID 30 (A): -2.763 -0.131 ----- 0.283 0.761 0.547 RESID 31 (N): -1.178 0.008 ----- -0.048 -0.741 0.502 RESID 32 (I): -2.941 -0.154 ----- -0.008 -0.186 0.404 RESID 33 (I): 0.149 -0.068 ----- -0.535 -1.677 0.356 RESID 34 (G): 0.696 ----- ----- -0.585 ----- ----- RESID 35 (I): -1.602 0.097 ----- 0.727 -0.179 -0.225 RESID 36 (L): -0.138 0.002 ----- -0.274 0.668 0.650 RESID 37 (H): -2.581 -0.134 ----- -2.873 0.862 1.129 RESID 38 (L): -2.825 -1.238 ----- -0.076 -4.248 -0.901 RESID 39 (I): -2.908 -0.296 ----- 0.386 -0.168 0.147 RESID 40 (L): -3.200 -0.077 ----- -0.451 0.579 1.082 RESID 41 (W): -1.366 0.065 ----- 0.406 -2.280 -0.377 RESID 42 (I): -1.429 -0.140 ----- 0.686 -0.459 -0.433 RESID 43 (L): -2.859 0.087 ----- 0.015 0.180 0.283 RESID 44 (D): 0.203 0.217 ----- 0.684 3.054 0.495 RESID 45 (R): -2.826 -0.384 ----- -1.213 -0.539 0.628 RESID 46 (L): -6.095 -0.002 ----- -1.325 1.031 0.264 RESID 47 (F): -2.398 0.274 ----- -2.418 1.072 0.340 RESID 48 (F): 1.583 0.153 ----- 0.228 -1.167 0.234 DATA CS_STAT_INFO N RMS: 2.471 ppm Count: 28 Average Difference: 1.452 +/- 2.036 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 30 Average Difference: 0.067 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 29 Average Difference: 0.387 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.756 ppm Count: 28 Average Difference: 0.164 +/- 1.781 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 27 Average Difference: -0.203 +/- 0.489 ppm